2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine

C42H32N2O2 — CID 59260442

IUPAC2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
SMILESCOc1ccc(N(c2ccccc2)c2cc3ccc4cc(N(c5ccccc5)c5ccc(OC)cc5)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C42H32N2O2/c1-45-39-21-17-35(18-22-39)43(33-9-5-3-6-10-33)37-25-29-13-15-31-27-38(28-32-16-14-30(26-37)41(29)42(31)32)44(34-11-7-4-8-12-34)36-19-23-40(46-2)24-20-36/h3-28H,1-2H3
InChIKeyWZXMBKRIPNDEOG-UHFFFAOYSA-N
MW596.73 g/mol
LogP11.54
Rot. Bonds8

About 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine

2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine (PubChem CID 59260442) has the molecular formula C42H32N2O2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
PubChem CID59260442
Molecular FormulaC42H32N2O2
Molecular Weight596.73 g/mol
Exact Mass596.25
IUPAC Name2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
SMILESCOc1ccc(N(c2ccccc2)c2cc3ccc4cc(N(c5ccccc5)c5ccc(OC)cc5)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C42H32N2O2/c1-45-39-21-17-35(18-22-39)43(33-9-5-3-6-10-33)37-25-29-13-15-31-27-38(28-32-16-14-30(26-37)41(29)42(31)32)44(34-11-7-4-8-12-34)36-19-23-40(46-2)24-20-36/h3-28H,1-2H3
InChIKeyWZXMBKRIPNDEOG-UHFFFAOYSA-N
XLogP11.54
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine (CID 59260442) is 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine is COc1ccc(N(c2ccccc2)c2cc3ccc4cc(N(c5ccccc5)c5ccc(OC)cc5)cc5ccc(c2)c3c45)cc1.
What is the InChIKey of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
The InChIKey is WZXMBKRIPNDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O2/c1-45-39-21-17-35(18-22-39)43(33-9-5-3-6-10-33)37-25-29-13-15-31-27-38(28-32-16-14-30(26-37)41(29)42(31)32)44(34-11-7-4-8-12-34)36-19-23-40(46-2)24-20-36/h3-28H,1-2H3.
What are the key properties of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine has a molecular weight of 596.73 g/mol, XLogP of 11.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine is sourced from PubChem (CID 59260442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).