3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine

C48H38N2 — CID 20710089

IUPAC3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C48H38N2/c1-31-11-19-35(20-12-31)49(36-21-13-32(2)14-22-36)45-29-27-41-42-28-30-46(44-10-6-8-40(48(42)44)39-7-5-9-43(45)47(39)41)50(37-23-15-33(3)16-24-37)38-25-17-34(4)18-26-38/h5-30H,1-4H3
InChIKeyLLIQYAOXZVOKGP-UHFFFAOYSA-N
MW642.85 g/mol
LogP13.91
Rot. Bonds6

About 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine

3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine (PubChem CID 20710089) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine.

Molecular Properties

Compound Name3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
PubChem CID20710089
Molecular FormulaC48H38N2
Molecular Weight642.85 g/mol
Exact Mass642.30
IUPAC Name3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C48H38N2/c1-31-11-19-35(20-12-31)49(36-21-13-32(2)14-22-36)45-29-27-41-42-28-30-46(44-10-6-8-40(48(42)44)39-7-5-9-43(45)47(39)41)50(37-23-15-33(3)16-24-37)38-25-17-34(4)18-26-38/h5-30H,1-4H3
InChIKeyLLIQYAOXZVOKGP-UHFFFAOYSA-N
XLogP13.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine?
The IUPAC name of 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine (CID 20710089) is 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine.
What is the SMILES notation for 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine?
The canonical SMILES for 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5cccc(c6cccc2c63)c54)cc1.
What is the InChIKey of 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine?
The InChIKey is LLIQYAOXZVOKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-31-11-19-35(20-12-31)49(36-21-13-32(2)14-22-36)45-29-27-41-42-28-30-46(44-10-6-8-40(48(42)44)39-7-5-9-43(45)47(39)41)50(37-23-15-33(3)16-24-37)38-25-17-34(4)18-26-38/h5-30H,1-4H3.
What are the key properties of 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine?
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine has a molecular weight of 642.85 g/mol, XLogP of 13.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine is sourced from PubChem (CID 20710089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).