CID 163730486

C98H81NO2 — CID 163730486

IUPAC—
SMILESCCCCCCCC1(CCCCCCC)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3c(C)cc(C)cc3C)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21
InChIInChI=1S/C98H81NO2/c1-6-8-10-12-29-51-96(52-30-13-11-9-7-2)82-55-64(46-48-71(82)90-86(96)57-74(63-31-15-14-16-32-63)95-93(90)73-38-22-28-44-88(73)101-95)99(94-61(4)53-60(3)54-62(94)5)65-45-47-70-75-58-85-76(59-84(75)98(83(70)56-65)79-41-25-19-35-68(79)69-36-20-26-42-80(69)98)91-81(49-50-89-92(91)72-37-21-27-43-87(72)100-89)97(85)77-39-23-17-33-66(77)67-34-18-24-40-78(67)97/h14-28,31-50,53-59H,6-13,29-30,51-52H2,1-5H3
InChIKeyOSJMPWYAQNQJND-UHFFFAOYSA-N
MW1304.73 g/mol
LogP27.22
Rot. Bonds16

About CID 163730486

CID 163730486 (PubChem CID 163730486) has the molecular formula C98H81NO2 and a molecular weight of 1304.73 g/mol.

Molecular Properties

Compound NameCID 163730486
PubChem CID163730486
Molecular FormulaC98H81NO2
Molecular Weight1304.73 g/mol
Exact Mass1303.63
IUPAC Name—
SMILESCCCCCCCC1(CCCCCCC)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3c(C)cc(C)cc3C)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21
InChIInChI=1S/C98H81NO2/c1-6-8-10-12-29-51-96(52-30-13-11-9-7-2)82-55-64(46-48-71(82)90-86(96)57-74(63-31-15-14-16-32-63)95-93(90)73-38-22-28-44-88(73)101-95)99(94-61(4)53-60(3)54-62(94)5)65-45-47-70-75-58-85-76(59-84(75)98(83(70)56-65)79-41-25-19-35-68(79)69-36-20-26-42-80(69)98)91-81(49-50-89-92(91)72-37-21-27-43-87(72)100-89)97(85)77-39-23-17-33-66(77)67-34-18-24-40-78(67)97/h14-28,31-50,53-59H,6-13,29-30,51-52H2,1-5H3
InChIKeyOSJMPWYAQNQJND-UHFFFAOYSA-N
XLogP27.22
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.73
LogP ≤ 527.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 163464019
CID 163464019
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)-N-(2,4,6-trimethylphenyl)-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 164754668
N-[11-(3,5-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]-N-(2,6-diphenylphenyl)-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 163443685
N-(11-dibenzofuran-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)-15,15,25,25-tetraoctyl-N-(2,4,6-trimethylphenyl)-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 146436563
N-(2,6-diphenylphenyl)-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-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754780
CID 163759096
CID 163759096
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-(2,6-diphenylphenyl)-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-amine
CID 163843977
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-diheptyl-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-(2,4-dimethylphenyl)-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-amine
CID 146436658
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-[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
CID 146439574
CID 146439574
CID 163648025
CID 163648025

Frequently Asked Questions

What is the IUPAC name of CID 163730486?
The IUPAC name of CID 163730486 (CID 163730486) is not available.
What is the SMILES notation for CID 163730486?
The canonical SMILES for CID 163730486 is CCCCCCCC1(CCCCCCC)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3c(C)cc(C)cc3C)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.
What is the InChIKey of CID 163730486?
The InChIKey is OSJMPWYAQNQJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H81NO2/c1-6-8-10-12-29-51-96(52-30-13-11-9-7-2)82-55-64(46-48-71(82)90-86(96)57-74(63-31-15-14-16-32-63)95-93(90)73-38-22-28-44-88(73)101-95)99(94-61(4)53-60(3)54-62(94)5)65-45-47-70-75-58-85-76(59-84(75)98(83(70)56-65)79-41-25-19-35-68(79)69-36-20-26-42-80(69)98)91-81(49-50-89-92(91)72-37-21-27-43-87(72)100-89)97(85)77-39-23-17-33-66(77)67-34-18-24-40-78(67)97/h14-28,31-50,53-59H,6-13,29-30,51-52H2,1-5H3.
What are the key properties of CID 163730486?
CID 163730486 has a molecular weight of 1304.73 g/mol, XLogP of 27.22, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163730486 is sourced from PubChem (CID 163730486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).