2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine

C52H36N2 — CID 59260457

IUPAC2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc6ccc(c3)c4c56)cc2)cc1
InChIInChI=1S/C52H36N2/c1-5-13-37(14-6-1)39-25-29-47(30-26-39)53(45-17-9-3-10-18-45)49-33-41-21-23-43-35-50(36-44-24-22-42(34-49)51(41)52(43)44)54(46-19-11-4-12-20-46)48-31-27-40(28-32-48)38-15-7-2-8-16-38/h1-36H
InChIKeyRUIQILYQYRHYRF-UHFFFAOYSA-N
MW688.87 g/mol
LogP14.86
Rot. Bonds8

About 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine

2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine (PubChem CID 59260457) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
PubChem CID59260457
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc6ccc(c3)c4c56)cc2)cc1
InChIInChI=1S/C52H36N2/c1-5-13-37(14-6-1)39-25-29-47(30-26-39)53(45-17-9-3-10-18-45)49-33-41-21-23-43-35-50(36-44-24-22-42(34-49)51(41)52(43)44)54(46-19-11-4-12-20-46)48-31-27-40(28-32-48)38-15-7-2-8-16-38/h1-36H
InChIKeyRUIQILYQYRHYRF-UHFFFAOYSA-N
XLogP14.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine?
The IUPAC name of 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine (CID 59260457) is 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc6ccc(c3)c4c56)cc2)cc1.
What is the InChIKey of 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine?
The InChIKey is RUIQILYQYRHYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-5-13-37(14-6-1)39-25-29-47(30-26-39)53(45-17-9-3-10-18-45)49-33-41-21-23-43-35-50(36-44-24-22-42(34-49)51(41)52(43)44)54(46-19-11-4-12-20-46)48-31-27-40(28-32-48)38-15-7-2-8-16-38/h1-36H.
What are the key properties of 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine?
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine has a molecular weight of 688.87 g/mol, XLogP of 14.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine is sourced from PubChem (CID 59260457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).