3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole

C42H31N3 — CID 163911200

About 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole

3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole (PubChem CID 163911200) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole.

Molecular Properties

• Compound Name: 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole
• PubChem CID: 163911200
• Molecular Formula: C42H31N3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.25
• IUPAC Name: 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole
• SMILES: C/C(=C\c1c(C)c2ccc3cc(-c4ccc(-c5ccncc5)cn4)ccc3c2n1-c1ccccc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C42H31N3/c1-28(32-13-12-30-8-6-7-9-33(30)25-32)24-41-29(2)38-17-14-34-26-35(40-19-16-36(27-44-40)31-20-22-43-23-21-31)15-18-39(34)42(38)45(41)37-10-4-3-5-11-37/h3-27H,1-2H3/b28-24+
• InChIKey: QSFJQVUFGYAPJE-ZZIIXHQDSA-N
• XLogP: 10.93
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole?

The IUPAC name of 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole (CID 163911200) is 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole.

What is the SMILES notation for 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole?

The canonical SMILES for 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole is C/C(=C\c1c(C)c2ccc3cc(-c4ccc(-c5ccncc5)cn4)ccc3c2n1-c1ccccc1)c1ccc2ccccc2c1.

What is the InChIKey of 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole?

The InChIKey is QSFJQVUFGYAPJE-ZZIIXHQDSA-N. The full InChI is InChI=1S/C42H31N3/c1-28(32-13-12-30-8-6-7-9-33(30)25-32)24-41-29(2)38-17-14-34-26-35(40-19-16-36(27-44-40)31-20-22-43-23-21-31)15-18-39(34)42(38)45(41)37-10-4-3-5-11-37/h3-27H,1-2H3/b28-24+.

What are the key properties of 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole?

3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole has a molecular weight of 577.73 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-1-phenyl-7-(5-pyridin-4-yl-2-pyridinyl)benzo[g]indole is sourced from PubChem (CID 163911200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).