3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine

C48H38N2O4 — CID 20710079

About 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine

3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine (PubChem CID 20710079) has the molecular formula C48H38N2O4 and a molecular weight of 706.84 g/mol. Its IUPAC name is 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine.

Molecular Properties

• Compound Name: 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine
• PubChem CID: 20710079
• Molecular Formula: C48H38N2O4
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.28
• IUPAC Name: 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc3c4cccc5c(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc(c6cccc2c63)c54)cc1
• InChI: InChI=1S/C48H38N2O4/c1-51-35-19-11-31(12-20-35)49(32-13-21-36(52-2)22-14-32)45-29-27-41-40-8-6-10-44-46(30-28-42(48(40)44)39-7-5-9-43(45)47(39)41)50(33-15-23-37(53-3)24-16-33)34-17-25-38(54-4)26-18-34/h5-30H,1-4H3
• InChIKey: HQKKKQGOXQDYAK-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine?

The IUPAC name of 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine (CID 20710079) is 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine.

What is the SMILES notation for 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine?

The canonical SMILES for 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c4cccc5c(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc(c6cccc2c63)c54)cc1.

What is the InChIKey of 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine?

The InChIKey is HQKKKQGOXQDYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O4/c1-51-35-19-11-31(12-20-35)49(32-13-21-36(52-2)22-14-32)45-29-27-41-40-8-6-10-44-46(30-28-42(48(40)44)39-7-5-9-43(45)47(39)41)50(33-15-23-37(53-3)24-16-33)34-17-25-38(54-4)26-18-34/h5-30H,1-4H3.

What are the key properties of 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine?

3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine has a molecular weight of 706.84 g/mol, XLogP of 12.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine is sourced from PubChem (CID 20710079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).