9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole

C43H52N2 — CID 130349177

IUPAC9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole
SMILESC1=CCC(C2CC=C(C3=NC(C4=C5C=CCCC5=C5C=CCCC5C4)=CC(N4C5=C(CCCC5)C5CCCCC54)C3)CC2)C=C1
InChIInChI=1S/C43H52N2/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)40-27-33(45-42-20-10-8-18-37(42)38-19-9-11-21-43(38)45)28-41(44-40)39-26-32-14-4-5-15-34(32)35-16-6-7-17-36(35)39/h1-3,5,7,12,15,17,24,28-30,32-33,37,42H,4,6,8-11,13-14,16,18-23,25-27H2
InChIKeyJBGHQLSWGDVPNN-UHFFFAOYSA-N
MW596.90 g/mol
LogP10.96
Rot. Bonds4

About 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole

9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole (PubChem CID 130349177) has the molecular formula C43H52N2 and a molecular weight of 596.90 g/mol. Its IUPAC name is 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole.

Molecular Properties

Compound Name9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole
PubChem CID130349177
Molecular FormulaC43H52N2
Molecular Weight596.90 g/mol
Exact Mass596.41
IUPAC Name9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole
SMILESC1=CCC(C2CC=C(C3=NC(C4=C5C=CCCC5=C5C=CCCC5C4)=CC(N4C5=C(CCCC5)C5CCCCC54)C3)CC2)C=C1
InChIInChI=1S/C43H52N2/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)40-27-33(45-42-20-10-8-18-37(42)38-19-9-11-21-43(38)45)28-41(44-40)39-26-32-14-4-5-15-34(32)35-16-6-7-17-36(35)39/h1-3,5,7,12,15,17,24,28-30,32-33,37,42H,4,6,8-11,13-14,16,18-23,25-27H2
InChIKeyJBGHQLSWGDVPNN-UHFFFAOYSA-N
XLogP10.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole?
The IUPAC name of 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole (CID 130349177) is 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole.
What is the SMILES notation for 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole?
The canonical SMILES for 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole is C1=CCC(C2CC=C(C3=NC(C4=C5C=CCCC5=C5C=CCCC5C4)=CC(N4C5=C(CCCC5)C5CCCCC54)C3)CC2)C=C1.
What is the InChIKey of 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole?
The InChIKey is JBGHQLSWGDVPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)40-27-33(45-42-20-10-8-18-37(42)38-19-9-11-21-43(38)45)28-41(44-40)39-26-32-14-4-5-15-34(32)35-16-6-7-17-36(35)39/h1-3,5,7,12,15,17,24,28-30,32-33,37,42H,4,6,8-11,13-14,16,18-23,25-27H2.
What are the key properties of 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole?
9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole has a molecular weight of 596.90 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(1,2,5,6,10,10a-hexahydrophenanthren-9-yl)-2-(4-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-3,4-dihydropyridin-4-yl]-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazole is sourced from PubChem (CID 130349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).