N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine

C48H38N2 — CID 89029123

About N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine

N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine (PubChem CID 89029123) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine
• PubChem CID: 89029123
• Molecular Formula: C48H38N2
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.30
• IUPAC Name: N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine
• SMILES: CC1C=C(c2ccc(N(C)c3cc4ccccc4c4ccccc34)cc2)C=CC1N(c1ccc2ccccc2c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C48H38N2/c1-33-29-39(36-19-24-41(25-20-36)49(2)48-32-40-15-7-8-16-44(40)45-17-9-10-18-46(45)48)23-28-47(33)50(42-26-21-34-11-3-5-13-37(34)30-42)43-27-22-35-12-4-6-14-38(35)31-43/h3-33,47H,1-2H3
• InChIKey: LHPONDYULHHIBT-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine?

The IUPAC name of N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine (CID 89029123) is N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine.

What is the SMILES notation for N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine?

The canonical SMILES for N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine is CC1C=C(c2ccc(N(C)c3cc4ccccc4c4ccccc34)cc2)C=CC1N(c1ccc2ccccc2c1)c1ccc2ccccc2c1.

What is the InChIKey of N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine?

The InChIKey is LHPONDYULHHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-33-29-39(36-19-24-41(25-20-36)49(2)48-32-40-15-7-8-16-44(40)45-17-9-10-18-46(45)48)23-28-47(33)50(42-26-21-34-11-3-5-13-37(34)30-42)43-27-22-35-12-4-6-14-38(35)31-43/h3-33,47H,1-2H3.

What are the key properties of N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine?

N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine has a molecular weight of 642.85 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine is sourced from PubChem (CID 89029123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).