6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole

C48H40N2O — CID 138655168

About 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole

6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 138655168) has the molecular formula C48H40N2O and a molecular weight of 660.86 g/mol. Its IUPAC name is 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

• Compound Name: 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole
• PubChem CID: 138655168
• Molecular Formula: C48H40N2O
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.31
• IUPAC Name: 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole
• SMILES: C1=CCCC(c2cccc(N3C4=CC=C(C5=CC6C7=C(CCC=C7)N(c7ccc8oc9ccccc9c8c7)C6C=C5)CC4C4=C3C=CCC4)c2)=C1
• InChI: InChI=1S/C48H40N2O/c1-2-11-31(12-3-1)32-13-10-14-35(27-32)49-43-18-7-4-15-37(43)40-28-33(21-24-45(40)49)34-22-25-46-41(29-34)38-16-5-8-19-44(38)50(46)36-23-26-48-42(30-36)39-17-6-9-20-47(39)51-48/h1-2,5-7,9-11,13-14,16-18,20-27,29-30,40-41,46H,3-4,8,12,15,19,28H2
• InChIKey: VFMHUBSECUNEGJ-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole?

The IUPAC name of 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole (CID 138655168) is 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole.

What is the SMILES notation for 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole?

The canonical SMILES for 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole is C1=CCCC(c2cccc(N3C4=CC=C(C5=CC6C7=C(CCC=C7)N(c7ccc8oc9ccccc9c8c7)C6C=C5)CC4C4=C3C=CCC4)c2)=C1.

What is the InChIKey of 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole?

The InChIKey is VFMHUBSECUNEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2O/c1-2-11-31(12-3-1)32-13-10-14-35(27-32)49-43-18-7-4-15-37(43)40-28-33(21-24-45(40)49)34-22-25-46-41(29-34)38-16-5-8-19-44(38)50(46)36-23-26-48-42(30-36)39-17-6-9-20-47(39)51-48/h1-2,5-7,9-11,13-14,16-18,20-27,29-30,40-41,46H,3-4,8,12,15,19,28H2.

What are the key properties of 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole?

6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 660.86 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 138655168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).