9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole

C40H36N2O2 — CID 163654507

IUPAC9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole
SMILESCOC1=CC(C)C(n2c3ccccc3c3cc(C4=CC=C5N(c6ccc(OC)cc6)c6ccccc6C5(C)C4)ccc32)C=C1
InChIInChI=1S/C40H36N2O2/c1-26-23-31(44-4)19-21-35(26)42-36-11-7-5-9-32(36)33-24-27(13-20-37(33)42)28-14-22-39-40(2,25-28)34-10-6-8-12-38(34)41(39)29-15-17-30(43-3)18-16-29/h5-24,26,35H,25H2,1-4H3
InChIKeyIOZUVYHTZVGVNW-UHFFFAOYSA-N
MW576.74 g/mol
LogP9.86
Rot. Bonds5

About 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole

9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole (PubChem CID 163654507) has the molecular formula C40H36N2O2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole.

Molecular Properties

Compound Name9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole
PubChem CID163654507
Molecular FormulaC40H36N2O2
Molecular Weight576.74 g/mol
Exact Mass576.28
IUPAC Name9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole
SMILESCOC1=CC(C)C(n2c3ccccc3c3cc(C4=CC=C5N(c6ccc(OC)cc6)c6ccccc6C5(C)C4)ccc32)C=C1
InChIInChI=1S/C40H36N2O2/c1-26-23-31(44-4)19-21-35(26)42-36-11-7-5-9-32(36)33-24-27(13-20-37(33)42)28-14-22-39-40(2,25-28)34-10-6-8-12-38(34)41(39)29-15-17-30(43-3)18-16-29/h5-24,26,35H,25H2,1-4H3
InChIKeyIOZUVYHTZVGVNW-UHFFFAOYSA-N
XLogP9.86
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole?
The IUPAC name of 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole (CID 163654507) is 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole.
What is the SMILES notation for 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole?
The canonical SMILES for 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole is COC1=CC(C)C(n2c3ccccc3c3cc(C4=CC=C5N(c6ccc(OC)cc6)c6ccccc6C5(C)C4)ccc32)C=C1.
What is the InChIKey of 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole?
The InChIKey is IOZUVYHTZVGVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O2/c1-26-23-31(44-4)19-21-35(26)42-36-11-7-5-9-32(36)33-24-27(13-20-37(33)42)28-14-22-39-40(2,25-28)34-10-6-8-12-38(34)41(39)29-15-17-30(43-3)18-16-29/h5-24,26,35H,25H2,1-4H3.
What are the key properties of 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole?
9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole has a molecular weight of 576.74 g/mol, XLogP of 9.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[9-(4-methoxyphenyl)-4a-methyl-4H-carbazol-3-yl]carbazole is sourced from PubChem (CID 163654507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).