1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine

C62H44N2 — CID 59221806

About 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine

1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 59221806) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 59221806
• Molecular Formula: C62H44N2
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.35
• IUPAC Name: 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C62H44N2/c1-5-17-45(18-6-1)47-29-35-52(36-30-47)64(53-37-31-48(32-38-53)46-19-7-2-8-20-46)56-43-41-55(42-44-56)63(51-23-11-4-12-24-51)54-39-33-50(34-40-54)62-59-27-15-13-25-57(59)61(49-21-9-3-10-22-49)58-26-14-16-28-60(58)62/h1-44H
• InChIKey: RMQRGLMNQIBWLP-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine (CID 59221806) is 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is RMQRGLMNQIBWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-5-17-45(18-6-1)47-29-35-52(36-30-47)64(53-37-31-48(32-38-53)46-19-7-2-8-20-46)56-43-41-55(42-44-56)63(51-23-11-4-12-24-51)54-39-33-50(34-40-54)62-59-27-15-13-25-57(59)61(49-21-9-3-10-22-49)58-26-14-16-28-60(58)62/h1-44H.

What are the key properties of 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?

1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 817.05 g/mol, XLogP of 17.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 59221806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).