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

C61H72N4 — CID 170076928

IUPAC9-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
SMILESCC1CCC(N(C2=Cc3c(n(C4=CC=CCC4)c4ccccc34)CC2)C2CCC(C3CC=C(N(c4ccccc4)c4ccc5c(c4)C4CCC=CC4N5C4CC=CCC4)CC3)CC2)CC1
InChIInChI=1S/C61H72N4/c1-43-25-31-49(32-26-43)63(53-38-40-61-57(42-53)55-22-12-14-24-59(55)65(61)48-19-9-4-10-20-48)51-35-29-45(30-36-51)44-27-33-50(34-28-44)62(46-15-5-2-6-16-46)52-37-39-60-56(41-52)54-21-11-13-23-58(54)64(60)47-17-7-3-8-18-47/h2-7,9,12-16,19,22-24,33,37,39,41-45,47,49,51,54,58H,8,10-11,17-18,20-21,25-32,34-36,38,40H2,1H3
InChIKeyXWMQMVWPTQURFP-UHFFFAOYSA-N
MW861.27 g/mol
LogP15.81
Rot. Bonds9

About 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

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 (PubChem CID 170076928) has the molecular formula C61H72N4 and a molecular weight of 861.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID170076928
Molecular FormulaC61H72N4
Molecular Weight861.27 g/mol
Exact Mass860.58
IUPAC Name9-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
SMILESCC1CCC(N(C2=Cc3c(n(C4=CC=CCC4)c4ccccc34)CC2)C2CCC(C3CC=C(N(c4ccccc4)c4ccc5c(c4)C4CCC=CC4N5C4CC=CCC4)CC3)CC2)CC1
InChIInChI=1S/C61H72N4/c1-43-25-31-49(32-26-43)63(53-38-40-61-57(42-53)55-22-12-14-24-59(55)65(61)48-19-9-4-10-20-48)51-35-29-45(30-36-51)44-27-33-50(34-28-44)62(46-15-5-2-6-16-46)52-37-39-60-56(41-52)54-21-11-13-23-58(54)64(60)47-17-7-3-8-18-47/h2-7,9,12-16,19,22-24,33,37,39,41-45,47,49,51,54,58H,8,10-11,17-18,20-21,25-32,34-36,38,40H2,1H3
InChIKeyXWMQMVWPTQURFP-UHFFFAOYSA-N
XLogP15.81
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.27
LogP ≤ 515.81
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-[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 with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazol-3-amine
CID 89163979
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
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
5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine
CID 70866431
9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
CID 146564066
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
N-[4-(9-phenyl-1,2-dihydrocarbazol-3-yl)phenyl]-N-(7,9,9-trimethyl-1,4,4a,5,6,7,8,9a-octahydrofluoren-2-yl)-1,2-dihydropyridin-6-amine
CID 166943257
3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
CID 170177812
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile
CID 118617754
N-[4-(9-cyclohex-3-en-1-ylcarbazol-3-yl)phenyl]-N-(9,9-dimethyl-1,4b,5,6,8a,9a-hexahydrofluoren-2-yl)-9,9-dimethyl-4b,7,8,8a-tetrahydrofluoren-2-amine
CID 170041744
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(N(C2=Cc3c(n(C4=CC=CCC4)c4ccccc34)CC2)C2CCC(C3CC=C(N(c4ccccc4)c4ccc5c(c4)C4CCC=CC4N5C4CC=CCC4)CC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is XWMQMVWPTQURFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72N4/c1-43-25-31-49(32-26-43)63(53-38-40-61-57(42-53)55-22-12-14-24-59(55)65(61)48-19-9-4-10-20-48)51-35-29-45(30-36-51)44-27-33-50(34-28-44)62(46-15-5-2-6-16-46)52-37-39-60-56(41-52)54-21-11-13-23-58(54)64(60)47-17-7-3-8-18-47/h2-7,9,12-16,19,22-24,33,37,39,41-45,47,49,51,54,58H,8,10-11,17-18,20-21,25-32,34-36,38,40H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 861.27 g/mol, XLogP of 15.81, 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-[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 is sourced from PubChem (CID 170076928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).