9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole

C31H35N — CID 88992339

IUPAC9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole
SMILESC=C(CC/C(=C\C)C1=CC2=C(CC1)N(C1=CC=CCC1)C1C=CC=CC21)C1=CC=CCC1
InChIInChI=1S/C31H35N/c1-3-24(19-18-23(2)25-12-6-4-7-13-25)26-20-21-31-29(22-26)28-16-10-11-17-30(28)32(31)27-14-8-5-9-15-27/h3-6,8,10-12,14,16-17,22,28,30H,2,7,9,13,15,18-21H2,1H3/b24-3+
InChIKeyVRJIQSLYRNKCTI-QHVLENNUSA-N
MW421.63 g/mol
LogP8.18
Rot. Bonds6

About 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole

9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 88992339) has the molecular formula C31H35N and a molecular weight of 421.63 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole
PubChem CID88992339
Molecular FormulaC31H35N
Molecular Weight421.63 g/mol
Exact Mass421.28
IUPAC Name9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole
SMILESC=C(CC/C(=C\C)C1=CC2=C(CC1)N(C1=CC=CCC1)C1C=CC=CC21)C1=CC=CCC1
InChIInChI=1S/C31H35N/c1-3-24(19-18-23(2)25-12-6-4-7-13-25)26-20-21-31-29(22-26)28-16-10-11-17-30(28)32(31)27-14-8-5-9-15-27/h3-6,8,10-12,14,16-17,22,28,30H,2,7,9,13,15,18-21H2,1H3/b24-3+
InChIKeyVRJIQSLYRNKCTI-QHVLENNUSA-N
XLogP8.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole (CID 88992339) is 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole is C=C(CC/C(=C\C)C1=CC2=C(CC1)N(C1=CC=CCC1)C1C=CC=CC21)C1=CC=CCC1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole?
The InChIKey is VRJIQSLYRNKCTI-QHVLENNUSA-N. The full InChI is InChI=1S/C31H35N/c1-3-24(19-18-23(2)25-12-6-4-7-13-25)26-20-21-31-29(22-26)28-16-10-11-17-30(28)32(31)27-14-8-5-9-15-27/h3-6,8,10-12,14,16-17,22,28,30H,2,7,9,13,15,18-21H2,1H3/b24-3+.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole?
9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 421.63 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 88992339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).