9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile

C55H63N5 — CID 163993998

IUPAC9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile
SMILESN#CC1=CCCC=C1C1CCC=CC1C1CCCCC1C1CCCCC1C1=CC(N2C3=C(CC(C#N)CC3)C3C=CC=CC32)NC(n2c3c(c4c2CCC=C4)CCC=C3)=C1
InChIInChI=1S/C55H63N5/c56-34-36-29-30-53-49(31-36)48-25-11-14-28-52(48)60(53)55-33-38(32-54(58-55)59-50-26-12-9-23-46(50)47-24-10-13-27-51(47)59)40-17-3-4-19-42(40)44-21-7-8-22-45(44)43-20-6-5-18-41(43)39-16-2-1-15-37(39)35-57/h6,9,11,13-16,20,23,25,27-28,32-33,36,40-45,48,52,55,58H,1-5,7-8,10,12,17-19,21-22,24,26,29-31H2
InChIKeyUDCDPOJDDBGIRI-UHFFFAOYSA-N
MW794.14 g/mol
LogP12.43
Rot. Bonds6

About 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile

9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile (PubChem CID 163993998) has the molecular formula C55H63N5 and a molecular weight of 794.14 g/mol. Its IUPAC name is 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile
PubChem CID163993998
Molecular FormulaC55H63N5
Molecular Weight794.14 g/mol
Exact Mass793.51
IUPAC Name9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile
SMILESN#CC1=CCCC=C1C1CCC=CC1C1CCCCC1C1CCCCC1C1=CC(N2C3=C(CC(C#N)CC3)C3C=CC=CC32)NC(n2c3c(c4c2CCC=C4)CCC=C3)=C1
InChIInChI=1S/C55H63N5/c56-34-36-29-30-53-49(31-36)48-25-11-14-28-52(48)60(53)55-33-38(32-54(58-55)59-50-26-12-9-23-46(50)47-24-10-13-27-51(47)59)40-17-3-4-19-42(40)44-21-7-8-22-45(44)43-20-6-5-18-41(43)39-16-2-1-15-37(39)35-57/h6,9,11,13-16,20,23,25,27-28,32-33,36,40-45,48,52,55,58H,1-5,7-8,10,12,17-19,21-22,24,26,29-31H2
InChIKeyUDCDPOJDDBGIRI-UHFFFAOYSA-N
XLogP12.43
TPSA67.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.14
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile (CID 163993998) is 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile is N#CC1=CCCC=C1C1CCC=CC1C1CCCCC1C1CCCCC1C1=CC(N2C3=C(CC(C#N)CC3)C3C=CC=CC32)NC(n2c3c(c4c2CCC=C4)CCC=C3)=C1.
What is the InChIKey of 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile?
The InChIKey is UDCDPOJDDBGIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N5/c56-34-36-29-30-53-49(31-36)48-25-11-14-28-52(48)60(53)55-33-38(32-54(58-55)59-50-26-12-9-23-46(50)47-24-10-13-27-51(47)59)40-17-3-4-19-42(40)44-21-7-8-22-45(44)43-20-6-5-18-41(43)39-16-2-1-15-37(39)35-57/h6,9,11,13-16,20,23,25,27-28,32-33,36,40-45,48,52,55,58H,1-5,7-8,10,12,17-19,21-22,24,26,29-31H2.
What are the key properties of 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile?
9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile has a molecular weight of 794.14 g/mol, XLogP of 12.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[2-[6-(6-cyanocyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]cyclohexyl]cyclohexyl]-6-(1,2,5,6-tetrahydrocarbazol-9-yl)-1,2-dihydropyridin-2-yl]-1,2,3,4,4b,8a-hexahydrocarbazole-3-carbonitrile is sourced from PubChem (CID 163993998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).