7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine

C59H44N2O — CID 170126926

About 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine

7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine (PubChem CID 170126926) has the molecular formula C59H44N2O and a molecular weight of 797.01 g/mol. Its IUPAC name is 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine.

Molecular Properties

• Compound Name: 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine
• PubChem CID: 170126926
• Molecular Formula: C59H44N2O
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.35
• IUPAC Name: 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine
• SMILES: CC1CC=C2c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6ccc7oc8ccccc8c7c6c5)c(-c5ccccc5)c4)cccc3N(c3ccccc3)C2C1
• InChI: InChI=1S/C59H44N2O/c1-39-24-33-49-55(36-39)61(45-18-9-4-10-19-45)54-22-13-21-53(59(49)54)60(46-30-27-41(28-31-46)40-14-5-2-6-15-40)47-32-34-48(51(38-47)42-16-7-3-8-17-42)44-26-25-43-29-35-57-58(52(43)37-44)50-20-11-12-23-56(50)62-57/h2-23,25-35,37-39,55H,24,36H2,1H3
• InChIKey: XTMBNOSTGYNFMP-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine?

The IUPAC name of 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine (CID 170126926) is 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine.

What is the SMILES notation for 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine?

The canonical SMILES for 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine is CC1CC=C2c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6ccc7oc8ccccc8c7c6c5)c(-c5ccccc5)c4)cccc3N(c3ccccc3)C2C1.

What is the InChIKey of 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine?

The InChIKey is XTMBNOSTGYNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2O/c1-39-24-33-49-55(36-39)61(45-18-9-4-10-19-45)54-22-13-21-53(59(49)54)60(46-30-27-41(28-31-46)40-14-5-2-6-15-40)47-32-34-48(51(38-47)42-16-7-3-8-17-42)44-26-25-43-29-35-57-58(52(43)37-44)50-20-11-12-23-56(50)62-57/h2-23,25-35,37-39,55H,24,36H2,1H3.

What are the key properties of 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine?

7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine has a molecular weight of 797.01 g/mol, XLogP of 16.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine is sourced from PubChem (CID 170126926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).