9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole

C37H40N2 — CID 143850704

IUPAC9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole
SMILESC=CC1=CC2C3=C(CCC=C3)N(C3C=C(C4=CC(C5CC=CCC5)=NC(C5C=CC=CC5)C4)C=CC3)C2C=C1
InChIInChI=1S/C37H40N2/c1-2-26-20-21-37-33(22-26)32-18-9-10-19-36(32)39(37)31-17-11-16-29(23-31)30-24-34(27-12-5-3-6-13-27)38-35(25-30)28-14-7-4-8-15-28/h2-7,9,11-12,16,18,20-23,25,27-28,31,33-34,37H,1,8,10,13-15,17,19,24H2
InChIKeyBAAHAUZFRFREED-UHFFFAOYSA-N
MW512.74 g/mol
LogP8.46
Rot. Bonds5

About 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole

9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 143850704) has the molecular formula C37H40N2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole
PubChem CID143850704
Molecular FormulaC37H40N2
Molecular Weight512.74 g/mol
Exact Mass512.32
IUPAC Name9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole
SMILESC=CC1=CC2C3=C(CCC=C3)N(C3C=C(C4=CC(C5CC=CCC5)=NC(C5C=CC=CC5)C4)C=CC3)C2C=C1
InChIInChI=1S/C37H40N2/c1-2-26-20-21-37-33(22-26)32-18-9-10-19-36(32)39(37)31-17-11-16-29(23-31)30-24-34(27-12-5-3-6-13-27)38-35(25-30)28-14-7-4-8-15-28/h2-7,9,11-12,16,18,20-23,25,27-28,31,33-34,37H,1,8,10,13-15,17,19,24H2
InChIKeyBAAHAUZFRFREED-UHFFFAOYSA-N
XLogP8.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole (CID 143850704) is 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole is C=CC1=CC2C3=C(CCC=C3)N(C3C=C(C4=CC(C5CC=CCC5)=NC(C5C=CC=CC5)C4)C=CC3)C2C=C1.
What is the InChIKey of 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole?
The InChIKey is BAAHAUZFRFREED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2/c1-2-26-20-21-37-33(22-26)32-18-9-10-19-36(32)39(37)31-17-11-16-29(23-31)30-24-34(27-12-5-3-6-13-27)38-35(25-30)28-14-7-4-8-15-28/h2-7,9,11-12,16,18,20-23,25,27-28,31,33-34,37H,1,8,10,13-15,17,19,24H2.
What are the key properties of 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole?
9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 512.74 g/mol, XLogP of 8.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-cyclohexa-2,4-dien-1-yl-6-cyclohex-3-en-1-yl-2,3-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-yl]-6-ethenyl-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 143850704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).