CID 158792617

C335H352F6N28O14 — CID 158792617

IUPAC—
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.C=COC(=O)/C=C/C(=O)Cc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)C4(c6nc7nc8c(nc7nc6-5)C5(c6cc(-c7nnc(C)n7-c7ccccc7)ccc6-8)C6(C(C)C)CCC5(C(C)C)CC6)C5(C(C)C)CCC4(C(C)C)CC5)n3-c3ccccc3)cc2)cc1.C=COC(=O)/C=C/C(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H105F6N9O.C98H105N9O2.C80H78N10O3.C27H36O3.C25H28O5/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108;1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95;1-11-93-65(92)35-32-60(91)44-52-22-24-53(25-23-52)54-26-28-55(29-27-54)72-87-88-74(90(72)59-20-16-13-17-21-59)57-31-34-62-64(46-57)80(77(49(6)7)40-42-78(80,43-41-77)50(8)9)69-67(62)82-71-70(84-69)81-66-61-33-30-56(73-86-85-51(10)89(73)58-18-14-12-15-19-58)45-63(61)79(68(66)83-71)75(47(2)3)36-38-76(79,39-37-75)48(4)5;1-22(2)27(28)30-21-11-9-7-5-4-6-8-10-20-29-26-18-16-25(17-19-26)24-14-12-23(3)13-15-24;1-3-28-24(26)16-17-25(27)30-19-7-5-4-6-18-29-23-14-12-22(13-15-23)21-10-8-20(2)9-11-21/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3;21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3;11-35,45-50H,1,36-44H2,2-10H3;12-19H,1,4-11,20-21H2,2-3H3;3,8-17H,1,4-7,18-19H2,2H3/b;;35-32+;;17-16+
InChIKeyISLUOCPPRPDRES-WNUXSADMSA-N
MW5108.67 g/mol
LogP83.47
Rot. Bonds68

About CID 158792617

CID 158792617 (PubChem CID 158792617) has the molecular formula C335H352F6N28O14 and a molecular weight of 5108.67 g/mol.

Molecular Properties

Compound NameCID 158792617
PubChem CID158792617
Molecular FormulaC335H352F6N28O14
Molecular Weight5108.67 g/mol
Exact Mass5104.76
IUPAC Name—
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.C=COC(=O)/C=C/C(=O)Cc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)C4(c6nc7nc8c(nc7nc6-5)C5(c6cc(-c7nnc(C)n7-c7ccccc7)ccc6-8)C6(C(C)C)CCC5(C(C)C)CC6)C5(C(C)C)CCC4(C(C)C)CC5)n3-c3ccccc3)cc2)cc1.C=COC(=O)/C=C/C(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H105F6N9O.C98H105N9O2.C80H78N10O3.C27H36O3.C25H28O5/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108;1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95;1-11-93-65(92)35-32-60(91)44-52-22-24-53(25-23-52)54-26-28-55(29-27-54)72-87-88-74(90(72)59-20-16-13-17-21-59)57-31-34-62-64(46-57)80(77(49(6)7)40-42-78(80,43-41-77)50(8)9)69-67(62)82-71-70(84-69)81-66-61-33-30-56(73-86-85-51(10)89(73)58-18-14-12-15-19-58)45-63(61)79(68(66)83-71)75(47(2)3)36-38-76(79,39-37-75)48(4)5;1-22(2)27(28)30-21-11-9-7-5-4-6-8-10-20-29-26-18-16-25(17-19-26)24-14-12-23(3)13-15-24;1-3-28-24(26)16-17-25(27)30-19-7-5-4-6-18-29-23-14-12-22(13-15-23)21-10-8-20(2)9-11-21/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3;21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3;11-35,45-50H,1,36-44H2,2-10H3;12-19H,1,4-11,20-21H2,2-3H3;3,8-17H,1,4-7,18-19H2,2H3/b;;35-32+;;17-16+
InChIKeyISLUOCPPRPDRES-WNUXSADMSA-N
XLogP83.47
TPSA495.16 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds68
Heavy Atoms383
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005108.67
LogP ≤ 583.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 158792617?
The IUPAC name of CID 158792617 (CID 158792617) is not available.
What is the SMILES notation for CID 158792617?
The canonical SMILES for CID 158792617 is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.C=COC(=O)/C=C/C(=O)Cc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)C4(c6nc7nc8c(nc7nc6-5)C5(c6cc(-c7nnc(C)n7-c7ccccc7)ccc6-8)C6(C(C)C)CCC5(C(C)C)CC6)C5(C(C)C)CCC4(C(C)C)CC5)n3-c3ccccc3)cc2)cc1.C=COC(=O)/C=C/C(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2.
What is the InChIKey of CID 158792617?
The InChIKey is ISLUOCPPRPDRES-WNUXSADMSA-N. The full InChI is InChI=1S/C105H105F6N9O.C98H105N9O2.C80H78N10O3.C27H36O3.C25H28O5/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108;1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95;1-11-93-65(92)35-32-60(91)44-52-22-24-53(25-23-52)54-26-28-55(29-27-54)72-87-88-74(90(72)59-20-16-13-17-21-59)57-31-34-62-64(46-57)80(77(49(6)7)40-42-78(80,43-41-77)50(8)9)69-67(62)82-71-70(84-69)81-66-61-33-30-56(73-86-85-51(10)89(73)58-18-14-12-15-19-58)45-63(61)79(68(66)83-71)75(47(2)3)36-38-76(79,39-37-75)48(4)5;1-22(2)27(28)30-21-11-9-7-5-4-6-8-10-20-29-26-18-16-25(17-19-26)24-14-12-23(3)13-15-24;1-3-28-24(26)16-17-25(27)30-19-7-5-4-6-18-29-23-14-12-22(13-15-23)21-10-8-20(2)9-11-21/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3;21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3;11-35,45-50H,1,36-44H2,2-10H3;12-19H,1,4-11,20-21H2,2-3H3;3,8-17H,1,4-7,18-19H2,2H3/b;;35-32+;;17-16+.
What are the key properties of CID 158792617?
CID 158792617 has a molecular weight of 5108.67 g/mol, XLogP of 83.47, 68 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158792617 is sourced from PubChem (CID 158792617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).