9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine

C60H62N4 — CID 170003301

IUPAC9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine
SMILESC1=CCCC(n2c3c(c4c2C=CC(N(C2CC=CCC2)[C@@H]2C=CC(C5CC=C(N(C6=CCC7C(C6)c6ccccc6N7c6ccccc6)c6ccccc6)CC5)=CC2)C4)CCC=C3)=C1
InChIInChI=1S/C60H62N4/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48/h1-7,9-11,13,15-18,21-23,25,27-28,31-33,35,37-38,40,43,46,50,52,55,59H,8,12,14,19-20,24,26,29-30,34,36,39,41-42H2/t43?,46?,50-,52?,55?,59?/m1/s1
InChIKeyYNOGPPWFJGALBF-BWBWDBPLSA-N
MW839.18 g/mol
LogP14.41
Rot. Bonds9

About 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine

9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine (PubChem CID 170003301) has the molecular formula C60H62N4 and a molecular weight of 839.18 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine
PubChem CID170003301
Molecular FormulaC60H62N4
Molecular Weight839.18 g/mol
Exact Mass838.50
IUPAC Name9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine
SMILESC1=CCCC(n2c3c(c4c2C=CC(N(C2CC=CCC2)[C@@H]2C=CC(C5CC=C(N(C6=CCC7C(C6)c6ccccc6N7c6ccccc6)c6ccccc6)CC5)=CC2)C4)CCC=C3)=C1
InChIInChI=1S/C60H62N4/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48/h1-7,9-11,13,15-18,21-23,25,27-28,31-33,35,37-38,40,43,46,50,52,55,59H,8,12,14,19-20,24,26,29-30,34,36,39,41-42H2/t43?,46?,50-,52?,55?,59?/m1/s1
InChIKeyYNOGPPWFJGALBF-BWBWDBPLSA-N
XLogP14.41
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.18
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-(9-cyclohex-3-en-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexyl]-N-(4-methylcyclohexyl)-1,2-dihydrocarbazol-3-amine
CID 170076928
N-[4-[4-[cyclohex-3-en-1-yl(7,8-dihydronaphthalen-2-yl)amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-phenylnaphthalen-2-amine
CID 166686426
(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole
CID 163975401
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenyl-3,4,5,6-tetrahydrocarbazol-3-yl)phenyl]-1,2-dihydropyridin-6-amine
CID 174366882
N-(4-cyclohex-3-en-1-ylphenyl)-9,9-dimethyl-N-[5-methyl-4-(9-phenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrofluoren-2-amine
CID 167073919
N-[4-[4-[(9-cyclohexa-1,5-dien-1-yl-4a,7,8,9a-tetrahydrocarbazol-2-yl)-(cyclohexen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N,9-diphenyl-2,3,5,6-tetrahydrocarbazol-2-amine
CID 170002077
2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile
CID 139550104
N-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-9-phenyl-5,6-dihydrocarbazol-3-amine
CID 71016523
9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole
CID 163468865

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine (CID 170003301) is 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine is C1=CCCC(n2c3c(c4c2C=CC(N(C2CC=CCC2)[C@@H]2C=CC(C5CC=C(N(C6=CCC7C(C6)c6ccccc6N7c6ccccc6)c6ccccc6)CC5)=CC2)C4)CCC=C3)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine?
The InChIKey is YNOGPPWFJGALBF-BWBWDBPLSA-N. The full InChI is InChI=1S/C60H62N4/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48/h1-7,9-11,13,15-18,21-23,25,27-28,31-33,35,37-38,40,43,46,50,52,55,59H,8,12,14,19-20,24,26,29-30,34,36,39,41-42H2/t43?,46?,50-,52?,55?,59?/m1/s1.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine?
9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine has a molecular weight of 839.18 g/mol, XLogP of 14.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 170003301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).