4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline

C40H31N3 — CID 118315359

About 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline

4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline (PubChem CID 118315359) has the molecular formula C40H31N3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline
• PubChem CID: 118315359
• Molecular Formula: C40H31N3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccccc4c4c5c(ccc43)ccn5-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H31N3/c1-28-12-17-32(18-13-28)42(33-19-14-29(2)15-20-33)34-21-23-35(24-22-34)43-37-11-7-6-10-36(37)39-38(43)25-16-30-26-27-41(40(30)39)31-8-4-3-5-9-31/h3-27H,1-2H3
• InChIKey: IKYDDHRQEKDFBD-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline?

The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline (CID 118315359) is 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline.

What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline?

The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccccc4c4c5c(ccc43)ccn5-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline?

The InChIKey is IKYDDHRQEKDFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3/c1-28-12-17-32(18-13-28)42(33-19-14-29(2)15-20-33)34-21-23-35(24-22-34)43-37-11-7-6-10-36(37)39-38(43)25-16-30-26-27-41(40(30)39)31-8-4-3-5-9-31/h3-27H,1-2H3.

What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline?

4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline has a molecular weight of 553.71 g/mol, XLogP of 10.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline is sourced from PubChem (CID 118315359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).