N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine

C46H41N5-2 — CID 123953604

About N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine

N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine (PubChem CID 123953604) has the molecular formula C46H41N5-2 and a molecular weight of 663.87 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine
• PubChem CID: 123953604
• Molecular Formula: C46H41N5-2
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.34
• IUPAC Name: N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine
• SMILES: Cc1ccccc1N(C1=CC=C(C2=C[N-]C(C3=CC=C(C4Nc5ccccc5N4c4ccccc4)CC3)C[N-]2)CC1)c1cccc2ccccc12
• InChI: InChI=1S/C46H41N5/c1-32-12-5-9-19-43(32)50(44-21-11-14-33-13-6-7-17-39(33)44)38-28-26-35(27-29-38)42-31-47-41(30-48-42)34-22-24-36(25-23-34)46-49-40-18-8-10-20-45(40)51(46)37-15-3-2-4-16-37/h2-22,24,26,28,31,41,46,49H,23,25,27,29-30H2,1H3/q-2
• InChIKey: VBGCIEZEHQGSQR-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 46.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine?

The IUPAC name of N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine (CID 123953604) is N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine.

What is the SMILES notation for N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine?

The canonical SMILES for N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine is Cc1ccccc1N(C1=CC=C(C2=C[N-]C(C3=CC=C(C4Nc5ccccc5N4c4ccccc4)CC3)C[N-]2)CC1)c1cccc2ccccc12.

What is the InChIKey of N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine?

The InChIKey is VBGCIEZEHQGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N5/c1-32-12-5-9-19-43(32)50(44-21-11-14-33-13-6-7-17-39(33)44)38-28-26-35(27-29-38)42-31-47-41(30-48-42)34-22-24-36(25-23-34)46-49-40-18-8-10-20-45(40)51(46)37-15-3-2-4-16-37/h2-22,24,26,28,31,41,46,49H,23,25,27,29-30H2,1H3/q-2.

What are the key properties of N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine?

N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine has a molecular weight of 663.87 g/mol, XLogP of 12.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydropyrazine-1,4-diid-5-yl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine is sourced from PubChem (CID 123953604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).