4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole

C342H310F4N16O4 — CID 160780470

IUPAC4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole
SMILESCC12CCCCC1(C)N(c1cccc(F)c1)c1ccc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7cccc(F)c7)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)N5c4cccc(F)c4)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)N7c5cccc(F)c5)ccc6c43)cc12.CC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cccc(-c4ccc5c6cc7c(cc6c6ccc(-c8cccc(-c9ccc%10c(c9)C9(C)CCCCC9(C)N%10c9ccccc9)n8)c4c56)c4ccc(-c5cccc(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6ccccc6)n5)c5c(-c6cccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8ccccc8)n6)ccc7c54)n3)cc12.COc1cccc(N2c3ccc(-c4ccc5c6cc7c(cc6c6ccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8cccc(OC)c8)c4c56)c4ccc(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5cccc(OC)c5)c5c(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6cccc(OC)c6)ccc7c54)cc3C3(C)CCCCC23C)c1
InChIInChI=1S/C126H110N8.C110H106N4O4.C106H94F4N4/c1-119-65-21-25-69-123(119,5)131(83-33-13-9-14-34-83)111-61-49-79(73-99(111)119)103-41-29-45-107(127-103)91-57-53-87-95-77-97-89-55-59-93(109-47-31-43-105(129-109)81-51-63-113-101(75-81)121(3)67-23-27-71-125(121,7)133(113)85-37-17-11-18-38-85)118-94(110-48-32-44-106(130-110)82-52-64-114-102(76-82)122(4)68-24-28-72-126(122,8)134(114)86-39-19-12-20-40-86)60-56-90(116(89)118)98(97)78-96(95)88-54-58-92(117(91)115(87)88)108-46-30-42-104(128-108)80-50-62-112-100(74-80)120(2)66-22-26-70-124(120,6)132(112)84-35-15-10-16-36-84;1-103-49-13-17-53-107(103,5)111(71-25-21-29-75(61-71)115-9)95-45-33-67(57-91(95)103)79-37-41-83-87-65-89-85-43-39-81(69-35-47-97-93(59-69)105(3)51-15-19-55-109(105,7)113(97)73-27-23-31-77(63-73)117-11)100-82(70-36-48-98-94(60-70)106(4)52-16-20-56-110(106,8)114(98)74-28-24-32-78(64-74)118-12)40-44-86(102(85)100)90(89)66-88(87)84-42-38-80(99(79)101(83)84)68-34-46-96-92(58-68)104(2)50-14-18-54-108(104,6)112(96)72-26-22-30-76(62-72)116-10;1-99-45-9-13-49-103(99,5)111(71-25-17-21-67(107)57-71)91-41-29-63(53-87(91)99)75-33-37-79-83-61-85-81-39-35-77(65-31-43-93-89(55-65)101(3)47-11-15-51-105(101,7)113(93)73-27-19-23-69(109)59-73)96-78(66-32-44-94-90(56-66)102(4)48-12-16-52-106(102,8)114(94)74-28-20-24-70(110)60-74)36-40-82(98(81)96)86(85)62-84(83)80-38-34-76(95(75)97(79)80)64-30-42-92-88(54-64)100(2)46-10-14-50-104(100,6)112(92)72-26-18-22-68(108)58-72/h9-20,29-64,73-78H,21-28,65-72H2,1-8H3;21-48,57-66H,13-20,49-56H2,1-12H3;17-44,53-62H,9-16,45-52H2,1-8H3
InChIKeySAMVHKYTQZWSSC-UHFFFAOYSA-N
MW4784.34 g/mol
LogP92.19
Rot. Bonds32

About 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole

4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole (PubChem CID 160780470) has the molecular formula C342H310F4N16O4 and a molecular weight of 4784.34 g/mol. Its IUPAC name is 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole
PubChem CID160780470
Molecular FormulaC342H310F4N16O4
Molecular Weight4784.34 g/mol
Exact Mass4780.45
IUPAC Name4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole
SMILESCC12CCCCC1(C)N(c1cccc(F)c1)c1ccc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7cccc(F)c7)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)N5c4cccc(F)c4)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)N7c5cccc(F)c5)ccc6c43)cc12.CC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cccc(-c4ccc5c6cc7c(cc6c6ccc(-c8cccc(-c9ccc%10c(c9)C9(C)CCCCC9(C)N%10c9ccccc9)n8)c4c56)c4ccc(-c5cccc(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6ccccc6)n5)c5c(-c6cccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8ccccc8)n6)ccc7c54)n3)cc12.COc1cccc(N2c3ccc(-c4ccc5c6cc7c(cc6c6ccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8cccc(OC)c8)c4c56)c4ccc(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5cccc(OC)c5)c5c(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6cccc(OC)c6)ccc7c54)cc3C3(C)CCCCC23C)c1
InChIInChI=1S/C126H110N8.C110H106N4O4.C106H94F4N4/c1-119-65-21-25-69-123(119,5)131(83-33-13-9-14-34-83)111-61-49-79(73-99(111)119)103-41-29-45-107(127-103)91-57-53-87-95-77-97-89-55-59-93(109-47-31-43-105(129-109)81-51-63-113-101(75-81)121(3)67-23-27-71-125(121,7)133(113)85-37-17-11-18-38-85)118-94(110-48-32-44-106(130-110)82-52-64-114-102(76-82)122(4)68-24-28-72-126(122,8)134(114)86-39-19-12-20-40-86)60-56-90(116(89)118)98(97)78-96(95)88-54-58-92(117(91)115(87)88)108-46-30-42-104(128-108)80-50-62-112-100(74-80)120(2)66-22-26-70-124(120,6)132(112)84-35-15-10-16-36-84;1-103-49-13-17-53-107(103,5)111(71-25-21-29-75(61-71)115-9)95-45-33-67(57-91(95)103)79-37-41-83-87-65-89-85-43-39-81(69-35-47-97-93(59-69)105(3)51-15-19-55-109(105,7)113(97)73-27-23-31-77(63-73)117-11)100-82(70-36-48-98-94(60-70)106(4)52-16-20-56-110(106,8)114(98)74-28-24-32-78(64-74)118-12)40-44-86(102(85)100)90(89)66-88(87)84-42-38-80(99(79)101(83)84)68-34-46-96-92(58-68)104(2)50-14-18-54-108(104,6)112(96)72-26-22-30-76(62-72)116-10;1-99-45-9-13-49-103(99,5)111(71-25-17-21-67(107)57-71)91-41-29-63(53-87(91)99)75-33-37-79-83-61-85-81-39-35-77(65-31-43-93-89(55-65)101(3)47-11-15-51-105(101,7)113(93)73-27-19-23-69(109)59-73)96-78(66-32-44-94-90(56-66)102(4)48-12-16-52-106(102,8)114(94)74-28-20-24-70(110)60-74)36-40-82(98(81)96)86(85)62-84(83)80-38-34-76(95(75)97(79)80)64-30-42-92-88(54-64)100(2)46-10-14-50-104(100,6)112(92)72-26-18-22-68(108)58-72/h9-20,29-64,73-78H,21-28,65-72H2,1-8H3;21-48,57-66H,13-20,49-56H2,1-12H3;17-44,53-62H,9-16,45-52H2,1-8H3
InChIKeySAMVHKYTQZWSSC-UHFFFAOYSA-N
XLogP92.19
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms366
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004784.34
LogP ≤ 592.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole (CID 160780470) is 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole is CC12CCCCC1(C)N(c1cccc(F)c1)c1ccc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7cccc(F)c7)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)N5c4cccc(F)c4)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)N7c5cccc(F)c5)ccc6c43)cc12.CC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cccc(-c4ccc5c6cc7c(cc6c6ccc(-c8cccc(-c9ccc%10c(c9)C9(C)CCCCC9(C)N%10c9ccccc9)n8)c4c56)c4ccc(-c5cccc(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6ccccc6)n5)c5c(-c6cccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8ccccc8)n6)ccc7c54)n3)cc12.COc1cccc(N2c3ccc(-c4ccc5c6cc7c(cc6c6ccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8cccc(OC)c8)c4c56)c4ccc(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5cccc(OC)c5)c5c(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6cccc(OC)c6)ccc7c54)cc3C3(C)CCCCC23C)c1.
What is the InChIKey of 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?
The InChIKey is SAMVHKYTQZWSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H110N8.C110H106N4O4.C106H94F4N4/c1-119-65-21-25-69-123(119,5)131(83-33-13-9-14-34-83)111-61-49-79(73-99(111)119)103-41-29-45-107(127-103)91-57-53-87-95-77-97-89-55-59-93(109-47-31-43-105(129-109)81-51-63-113-101(75-81)121(3)67-23-27-71-125(121,7)133(113)85-37-17-11-18-38-85)118-94(110-48-32-44-106(130-110)82-52-64-114-102(76-82)122(4)68-24-28-72-126(122,8)134(114)86-39-19-12-20-40-86)60-56-90(116(89)118)98(97)78-96(95)88-54-58-92(117(91)115(87)88)108-46-30-42-104(128-108)80-50-62-112-100(74-80)120(2)66-22-26-70-124(120,6)132(112)84-35-15-10-16-36-84;1-103-49-13-17-53-107(103,5)111(71-25-21-29-75(61-71)115-9)95-45-33-67(57-91(95)103)79-37-41-83-87-65-89-85-43-39-81(69-35-47-97-93(59-69)105(3)51-15-19-55-109(105,7)113(97)73-27-23-31-77(63-73)117-11)100-82(70-36-48-98-94(60-70)106(4)52-16-20-56-110(106,8)114(98)74-28-24-32-78(64-74)118-12)40-44-86(102(85)100)90(89)66-88(87)84-42-38-80(99(79)101(83)84)68-34-46-96-92(58-68)104(2)50-14-18-54-108(104,6)112(96)72-26-22-30-76(62-72)116-10;1-99-45-9-13-49-103(99,5)111(71-25-17-21-67(107)57-71)91-41-29-63(53-87(91)99)75-33-37-79-83-61-85-81-39-35-77(65-31-43-93-89(55-65)101(3)47-11-15-51-105(101,7)113(93)73-27-19-23-69(109)59-73)96-78(66-32-44-94-90(56-66)102(4)48-12-16-52-106(102,8)114(94)74-28-20-24-70(110)60-74)36-40-82(98(81)96)86(85)62-84(83)80-38-34-76(95(75)97(79)80)64-30-42-92-88(54-64)100(2)46-10-14-50-104(100,6)112(92)72-26-18-22-68(108)58-72/h9-20,29-64,73-78H,21-28,65-72H2,1-8H3;21-48,57-66H,13-20,49-56H2,1-12H3;17-44,53-62H,9-16,45-52H2,1-8H3.
What are the key properties of 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?
4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole has a molecular weight of 4784.34 g/mol, XLogP of 92.19, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9a-dimethyl-9-phenyl-6-[6-[10,20,22-tris[6-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-pyridinyl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole;9-(3-fluorophenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-fluorophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(3-methoxyphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(3-methoxyphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 160780470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).