3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole

C49H40N2 — CID 129021801

IUPAC3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole
SMILESCC1C=C(c2ccc(N3c4ccc(C5C=c6c(n(-c7ccc(-c8ccccc8)cc7)c7ccccc67)=CC5)cc4C4C=CC=CC43)cc2)C=CC1
InChIInChI=1S/C49H40N2/c1-33-10-9-13-37(30-33)36-20-26-41(27-21-36)51-47-17-8-6-15-43(47)45-32-39(23-29-49(45)51)38-22-28-48-44(31-38)42-14-5-7-16-46(42)50(48)40-24-18-35(19-25-40)34-11-3-2-4-12-34/h2-9,11-21,23-33,38,43,47H,10,22H2,1H3
InChIKeyRGDPSCFNAUZUNH-UHFFFAOYSA-N
MW656.87 g/mol
LogP10.76
Rot. Bonds5

About 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole

3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole (PubChem CID 129021801) has the molecular formula C49H40N2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole.

Molecular Properties

Compound Name3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole
PubChem CID129021801
Molecular FormulaC49H40N2
Molecular Weight656.87 g/mol
Exact Mass656.32
IUPAC Name3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole
SMILESCC1C=C(c2ccc(N3c4ccc(C5C=c6c(n(-c7ccc(-c8ccccc8)cc7)c7ccccc67)=CC5)cc4C4C=CC=CC43)cc2)C=CC1
InChIInChI=1S/C49H40N2/c1-33-10-9-13-37(30-33)36-20-26-41(27-21-36)51-47-17-8-6-15-43(47)45-32-39(23-29-49(45)51)38-22-28-48-44(31-38)42-14-5-7-16-46(42)50(48)40-24-18-35(19-25-40)34-11-3-2-4-12-34/h2-9,11-21,23-33,38,43,47H,10,22H2,1H3
InChIKeyRGDPSCFNAUZUNH-UHFFFAOYSA-N
XLogP10.76
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole?
The IUPAC name of 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole (CID 129021801) is 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole.
What is the SMILES notation for 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole?
The canonical SMILES for 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole is CC1C=C(c2ccc(N3c4ccc(C5C=c6c(n(-c7ccc(-c8ccccc8)cc7)c7ccccc67)=CC5)cc4C4C=CC=CC43)cc2)C=CC1.
What is the InChIKey of 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole?
The InChIKey is RGDPSCFNAUZUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2/c1-33-10-9-13-37(30-33)36-20-26-41(27-21-36)51-47-17-8-6-15-43(47)45-32-39(23-29-49(45)51)38-22-28-48-44(31-38)42-14-5-7-16-46(42)50(48)40-24-18-35(19-25-40)34-11-3-2-4-12-34/h2-9,11-21,23-33,38,43,47H,10,22H2,1H3.
What are the key properties of 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole?
3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole has a molecular weight of 656.87 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)-2,3-dihydrocarbazole is sourced from PubChem (CID 129021801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).