9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole

C44H51N — CID 129022509

IUPAC9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole
SMILESCC1(C2=CC3=C(CC2)C2(C)CCCCC2N3C2C=C(C3C=CC=CC3)C=C(C3=CC=CCC3)C2)C=CC(C2C=CC=CC2)=CC1
InChIInChI=1S/C44H51N/c1-43(26-23-35(24-27-43)32-14-6-3-7-15-32)38-21-22-40-41(31-38)45(42-20-12-13-25-44(40,42)2)39-29-36(33-16-8-4-9-17-33)28-37(30-39)34-18-10-5-11-19-34/h3-10,14,16,18,23-24,26,28-29,31-33,39,42H,11-13,15,17,19-22,25,27,30H2,1-2H3
InChIKeyAOPBLDPIMIPPAQ-UHFFFAOYSA-N
MW593.90 g/mol
LogP11.28
Rot. Bonds5

About 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole

9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole (PubChem CID 129022509) has the molecular formula C44H51N and a molecular weight of 593.90 g/mol. Its IUPAC name is 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole.

Molecular Properties

Compound Name9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole
PubChem CID129022509
Molecular FormulaC44H51N
Molecular Weight593.90 g/mol
Exact Mass593.40
IUPAC Name9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole
SMILESCC1(C2=CC3=C(CC2)C2(C)CCCCC2N3C2C=C(C3C=CC=CC3)C=C(C3=CC=CCC3)C2)C=CC(C2C=CC=CC2)=CC1
InChIInChI=1S/C44H51N/c1-43(26-23-35(24-27-43)32-14-6-3-7-15-32)38-21-22-40-41(31-38)45(42-20-12-13-25-44(40,42)2)39-29-36(33-16-8-4-9-17-33)28-37(30-39)34-18-10-5-11-19-34/h3-10,14,16,18,23-24,26,28-29,31-33,39,42H,11-13,15,17,19-22,25,27,30H2,1-2H3
InChIKeyAOPBLDPIMIPPAQ-UHFFFAOYSA-N
XLogP11.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.90
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole?
The IUPAC name of 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole (CID 129022509) is 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole.
What is the SMILES notation for 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole?
The canonical SMILES for 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole is CC1(C2=CC3=C(CC2)C2(C)CCCCC2N3C2C=C(C3C=CC=CC3)C=C(C3=CC=CCC3)C2)C=CC(C2C=CC=CC2)=CC1.
What is the InChIKey of 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole?
The InChIKey is AOPBLDPIMIPPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N/c1-43(26-23-35(24-27-43)32-14-6-3-7-15-32)38-21-22-40-41(31-38)45(42-20-12-13-25-44(40,42)2)39-29-36(33-16-8-4-9-17-33)28-37(30-39)34-18-10-5-11-19-34/h3-10,14,16,18,23-24,26,28-29,31-33,39,42H,11-13,15,17,19-22,25,27,30H2,1-2H3.
What are the key properties of 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole?
9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole has a molecular weight of 593.90 g/mol, XLogP of 11.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole is sourced from PubChem (CID 129022509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).