CID 164990981

C302H248N4O7 — CID 164990981

IUPAC—
SMILESC.C.CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2C1(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C107H69NO3.C98H62N2O2.C95H109NO2.2CH4/c1-103(2)82-52-59(45-48-68(82)92-87(103)55-73(58-26-8-7-9-27-58)101-96(92)71-34-16-24-42-89(71)110-101)108(60-46-49-69-83(53-60)105(5,6)99-95(69)97-72-35-17-25-43-90(72)111-102(97)98-67-32-14-18-36-76(67)104(3,4)100(98)99)61-44-47-66-74-56-86-75(57-85(74)107(84(66)54-61)79-39-21-12-30-64(79)65-31-13-22-40-80(65)107)93-81(50-51-91-94(93)70-33-15-23-41-88(70)109-91)106(86)77-37-19-10-28-62(77)63-29-11-20-38-78(63)106;1-95(2)72-34-16-12-31-65(72)91-93(95)92-89(90-68-33-15-23-41-85(68)102-94(90)91)66-46-43-57(51-78(66)96(92,3)4)99(56-44-48-83-70(50-56)64-30-13-21-39-82(64)100(83)55-24-6-5-7-25-55)58-42-45-63-69-53-81-71(54-80(69)98(79(63)52-58)75-37-19-10-28-61(75)62-29-11-20-38-76(62)98)87-77(47-49-86-88(87)67-32-14-22-40-84(67)101-86)97(81)73-35-17-8-26-59(73)60-27-9-18-36-74(60)97;1-10-14-18-22-26-36-56-94(57-37-27-23-19-15-11-2)76-54-55-83-85(71-41-31-34-44-81(71)97-83)84(76)74-63-79-73(62-80(74)94)68-52-50-67(61-78(68)95(79,58-38-28-24-20-16-12-3)59-39-29-25-21-17-13-4)96(65-48-46-64(5)47-49-65)66-51-53-70-77(60-66)93(8,9)89-86(70)87-72-42-32-35-45-82(72)98-91(87)88-69-40-30-33-43-75(69)92(6,7)90(88)89;;/h7-57H,1-6H3;5-54H,1-4H3;30-35,40-55,60-63H,10-29,36-39,56-59H2,1-9H3;2*1H4
InChIKeyGVQURYYKKCXDCY-UHFFFAOYSA-N
MW4045.33 g/mol
LogP84.16
Rot. Bonds39

About CID 164990981

CID 164990981 (PubChem CID 164990981) has the molecular formula C302H248N4O7 and a molecular weight of 4045.33 g/mol.

Molecular Properties

Compound NameCID 164990981
PubChem CID164990981
Molecular FormulaC302H248N4O7
Molecular Weight4045.33 g/mol
Exact Mass4041.92
IUPAC Name—
SMILESC.C.CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2C1(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C107H69NO3.C98H62N2O2.C95H109NO2.2CH4/c1-103(2)82-52-59(45-48-68(82)92-87(103)55-73(58-26-8-7-9-27-58)101-96(92)71-34-16-24-42-89(71)110-101)108(60-46-49-69-83(53-60)105(5,6)99-95(69)97-72-35-17-25-43-90(72)111-102(97)98-67-32-14-18-36-76(67)104(3,4)100(98)99)61-44-47-66-74-56-86-75(57-85(74)107(84(66)54-61)79-39-21-12-30-64(79)65-31-13-22-40-80(65)107)93-81(50-51-91-94(93)70-33-15-23-41-88(70)109-91)106(86)77-37-19-10-28-62(77)63-29-11-20-38-78(63)106;1-95(2)72-34-16-12-31-65(72)91-93(95)92-89(90-68-33-15-23-41-85(68)102-94(90)91)66-46-43-57(51-78(66)96(92,3)4)99(56-44-48-83-70(50-56)64-30-13-21-39-82(64)100(83)55-24-6-5-7-25-55)58-42-45-63-69-53-81-71(54-80(69)98(79(63)52-58)75-37-19-10-28-61(75)62-29-11-20-38-76(62)98)87-77(47-49-86-88(87)67-32-14-22-40-84(67)101-86)97(81)73-35-17-8-26-59(73)60-27-9-18-36-74(60)97;1-10-14-18-22-26-36-56-94(57-37-27-23-19-15-11-2)76-54-55-83-85(71-41-31-34-44-81(71)97-83)84(76)74-63-79-73(62-80(74)94)68-52-50-67(61-78(68)95(79,58-38-28-24-20-16-12-3)59-39-29-25-21-17-13-4)96(65-48-46-64(5)47-49-65)66-51-53-70-77(60-66)93(8,9)89-86(70)87-72-42-32-35-45-82(72)98-91(87)88-69-40-30-33-43-75(69)92(6,7)90(88)89;;/h7-57H,1-6H3;5-54H,1-4H3;30-35,40-55,60-63H,10-29,36-39,56-59H2,1-9H3;2*1H4
InChIKeyGVQURYYKKCXDCY-UHFFFAOYSA-N
XLogP84.16
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004045.33
LogP ≤ 584.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 165027862
CID 165027862
N-[14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine;11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
CID 163832802
CID 164754696
CID 164754696
N-[11-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(4-methylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 163988278
18,18,21,21-tetramethyl-N-(2-phenylphenyl)-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754820
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164801227
N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754744
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(4-methylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 163773388
N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 164754655
9-phenyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)carbazol-3-amine
CID 164754705
N-dibenzofuran-2-yl-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine;N-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine;18,18,21,21-tetraheptyl-N-(4-methylphenyl)-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 165034057
N-(2,4-dimethylphenyl)-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754729

Frequently Asked Questions

What is the IUPAC name of CID 164990981?
The IUPAC name of CID 164990981 (CID 164990981) is not available.
What is the SMILES notation for CID 164990981?
The canonical SMILES for CID 164990981 is C.C.CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2C1(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.
What is the InChIKey of CID 164990981?
The InChIKey is GVQURYYKKCXDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H69NO3.C98H62N2O2.C95H109NO2.2CH4/c1-103(2)82-52-59(45-48-68(82)92-87(103)55-73(58-26-8-7-9-27-58)101-96(92)71-34-16-24-42-89(71)110-101)108(60-46-49-69-83(53-60)105(5,6)99-95(69)97-72-35-17-25-43-90(72)111-102(97)98-67-32-14-18-36-76(67)104(3,4)100(98)99)61-44-47-66-74-56-86-75(57-85(74)107(84(66)54-61)79-39-21-12-30-64(79)65-31-13-22-40-80(65)107)93-81(50-51-91-94(93)70-33-15-23-41-88(70)109-91)106(86)77-37-19-10-28-62(77)63-29-11-20-38-78(63)106;1-95(2)72-34-16-12-31-65(72)91-93(95)92-89(90-68-33-15-23-41-85(68)102-94(90)91)66-46-43-57(51-78(66)96(92,3)4)99(56-44-48-83-70(50-56)64-30-13-21-39-82(64)100(83)55-24-6-5-7-25-55)58-42-45-63-69-53-81-71(54-80(69)98(79(63)52-58)75-37-19-10-28-61(75)62-29-11-20-38-76(62)98)87-77(47-49-86-88(87)67-32-14-22-40-84(67)101-86)97(81)73-35-17-8-26-59(73)60-27-9-18-36-74(60)97;1-10-14-18-22-26-36-56-94(57-37-27-23-19-15-11-2)76-54-55-83-85(71-41-31-34-44-81(71)97-83)84(76)74-63-79-73(62-80(74)94)68-52-50-67(61-78(68)95(79,58-38-28-24-20-16-12-3)59-39-29-25-21-17-13-4)96(65-48-46-64(5)47-49-65)66-51-53-70-77(60-66)93(8,9)89-86(70)87-72-42-32-35-45-82(72)98-91(87)88-69-40-30-33-43-75(69)92(6,7)90(88)89;;/h7-57H,1-6H3;5-54H,1-4H3;30-35,40-55,60-63H,10-29,36-39,56-59H2,1-9H3;2*1H4.
What are the key properties of CID 164990981?
CID 164990981 has a molecular weight of 4045.33 g/mol, XLogP of 84.16, 39 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164990981 is sourced from PubChem (CID 164990981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).