1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine

C54H42N4 — CID 59309057

IUPAC1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccncc3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5ccncc5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H42N4/c1-35-5-13-41(14-6-35)57(42-15-7-36(2)8-16-42)51-33-49(39-25-29-55-30-26-39)45-22-24-48-52(58(43-17-9-37(3)10-18-43)44-19-11-38(4)12-20-44)34-50(40-27-31-56-32-28-40)46-21-23-47(51)53(45)54(46)48/h5-34H,1-4H3
InChIKeyRJHJKCGUVUQZDW-UHFFFAOYSA-N
MW746.96 g/mol
LogP14.88
Rot. Bonds8

About 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine (PubChem CID 59309057) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine
PubChem CID59309057
Molecular FormulaC54H42N4
Molecular Weight746.96 g/mol
Exact Mass746.34
IUPAC Name1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccncc3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5ccncc5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H42N4/c1-35-5-13-41(14-6-35)57(42-15-7-36(2)8-16-42)51-33-49(39-25-29-55-30-26-39)45-22-24-48-52(58(43-17-9-37(3)10-18-43)44-19-11-38(4)12-20-44)34-50(40-27-31-56-32-28-40)46-21-23-47(51)53(45)54(46)48/h5-34H,1-4H3
InChIKeyRJHJKCGUVUQZDW-UHFFFAOYSA-N
XLogP14.88
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 514.88
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 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine (CID 59309057) is 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccncc3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5ccncc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine?
The InChIKey is RJHJKCGUVUQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c1-35-5-13-41(14-6-35)57(42-15-7-36(2)8-16-42)51-33-49(39-25-29-55-30-26-39)45-22-24-48-52(58(43-17-9-37(3)10-18-43)44-19-11-38(4)12-20-44)34-50(40-27-31-56-32-28-40)46-21-23-47(51)53(45)54(46)48/h5-34H,1-4H3.
What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine?
1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine has a molecular weight of 746.96 g/mol, XLogP of 14.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine is sourced from PubChem (CID 59309057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).