CID 146439503

C88H59NO2 — CID 146439503

IUPAC—
SMILESCC1(C)c2cc(C(CCc3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccccn3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C
InChIInChI=1S/C88H59NO2/c1-85(2)63-28-12-9-25-57(63)79-80-60-27-11-18-35-75(60)91-84(80)81-58-41-38-50(46-69(58)86(3,4)83(81)82(79)85)51(73-33-19-20-44-89-73)39-36-49-37-40-56-61-47-72-62(48-71(61)88(70(56)45-49)66-31-15-7-23-54(66)55-24-8-16-32-67(55)88)77-68(42-43-76-78(77)59-26-10-17-34-74(59)90-76)87(72)64-29-13-5-21-52(64)53-22-6-14-30-65(53)87/h5-35,37-38,40-48,51H,36,39H2,1-4H3
InChIKeyUVESMKLGJOQIIF-UHFFFAOYSA-N
MW1162.45 g/mol
LogP21.94
Rot. Bonds5

About CID 146439503

CID 146439503 (PubChem CID 146439503) has the molecular formula C88H59NO2 and a molecular weight of 1162.45 g/mol.

Molecular Properties

Compound NameCID 146439503
PubChem CID146439503
Molecular FormulaC88H59NO2
Molecular Weight1162.45 g/mol
Exact Mass1161.45
IUPAC Name—
SMILESCC1(C)c2cc(C(CCc3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccccn3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C
InChIInChI=1S/C88H59NO2/c1-85(2)63-28-12-9-25-57(63)79-80-60-27-11-18-35-75(60)91-84(80)81-58-41-38-50(46-69(58)86(3,4)83(81)82(79)85)51(73-33-19-20-44-89-73)39-36-49-37-40-56-61-47-72-62(48-71(61)88(70(56)45-49)66-31-15-7-23-54(66)55-24-8-16-32-67(55)88)77-68(42-43-76-78(77)59-26-10-17-34-74(59)90-76)87(72)64-29-13-5-21-52(64)53-22-6-14-30-65(53)87/h5-35,37-38,40-48,51H,36,39H2,1-4H3
InChIKeyUVESMKLGJOQIIF-UHFFFAOYSA-N
XLogP21.94
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.45
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 146439545
CID 146439545
15-[2-(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)-1-(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)ethyl]-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-dodecaene
CID 146439468
18,18,21,21-tetramethyl-N-(9,9'-spirobi[fluorene]-2-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)-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 146439731
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)pyrimidin-2-amine
CID 146439673
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-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyridin-2-amine
CID 164754764
18,18,21,21-tetramethyl-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-(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)-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 146439465
N-dibenzofuran-4-yl-18,18,21,21-tetramethyl-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)-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 164754731
N-dibenzofuran-3-yl-18,18,21,21-tetramethyl-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)-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 146439890
CID 165073039
CID 165073039
15-[2-[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]-1-(2,6-dimethylphenyl)ethyl]-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-dodecaene
CID 146432621
14,14-dimethyl-11-N,11-N-diphenyl-17-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)-17-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)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 146432039
15-[2-[11-(2,4-dimethylphenyl)-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]-1-(2-methylphenyl)ethyl]-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-dodecaene
CID 146432051

Frequently Asked Questions

What is the IUPAC name of CID 146439503?
The IUPAC name of CID 146439503 (CID 146439503) is not available.
What is the SMILES notation for CID 146439503?
The canonical SMILES for CID 146439503 is CC1(C)c2cc(C(CCc3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccccn3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C.
What is the InChIKey of CID 146439503?
The InChIKey is UVESMKLGJOQIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H59NO2/c1-85(2)63-28-12-9-25-57(63)79-80-60-27-11-18-35-75(60)91-84(80)81-58-41-38-50(46-69(58)86(3,4)83(81)82(79)85)51(73-33-19-20-44-89-73)39-36-49-37-40-56-61-47-72-62(48-71(61)88(70(56)45-49)66-31-15-7-23-54(66)55-24-8-16-32-67(55)88)77-68(42-43-76-78(77)59-26-10-17-34-74(59)90-76)87(72)64-29-13-5-21-52(64)53-22-6-14-30-65(53)87/h5-35,37-38,40-48,51H,36,39H2,1-4H3.
What are the key properties of CID 146439503?
CID 146439503 has a molecular weight of 1162.45 g/mol, XLogP of 21.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146439503 is sourced from PubChem (CID 146439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).