2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine

C58H49N7 — CID 90278076

IUPAC2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine
SMILESCC(C)Cn1nc2c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c(N)c(N)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c2n1
InChIInChI=1S/C58H49N7/c1-40(2)39-63-61-57-53(45-27-23-41(24-28-45)43-31-35-51(36-32-43)64(47-15-7-3-8-16-47)48-17-9-4-10-18-48)55(59)56(60)54(58(57)62-63)46-29-25-42(26-30-46)44-33-37-52(38-34-44)65(49-19-11-5-12-20-49)50-21-13-6-14-22-50/h3-38,40H,39,59-60H2,1-2H3
InChIKeyAFKPWOMWWFOVBM-UHFFFAOYSA-N
MW844.08 g/mol
LogP14.86
Rot. Bonds12

About 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine

2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine (PubChem CID 90278076) has the molecular formula C58H49N7 and a molecular weight of 844.08 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine.

Molecular Properties

Compound Name2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine
PubChem CID90278076
Molecular FormulaC58H49N7
Molecular Weight844.08 g/mol
Exact Mass843.40
IUPAC Name2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine
SMILESCC(C)Cn1nc2c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c(N)c(N)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c2n1
InChIInChI=1S/C58H49N7/c1-40(2)39-63-61-57-53(45-27-23-41(24-28-45)43-31-35-51(36-32-43)64(47-15-7-3-8-16-47)48-17-9-4-10-18-48)55(59)56(60)54(58(57)62-63)46-29-25-42(26-30-46)44-33-37-52(38-34-44)65(49-19-11-5-12-20-49)50-21-13-6-14-22-50/h3-38,40H,39,59-60H2,1-2H3
InChIKeyAFKPWOMWWFOVBM-UHFFFAOYSA-N
XLogP14.86
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.08
LogP ≤ 514.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine?
The IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine (CID 90278076) is 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine.
What is the SMILES notation for 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine?
The canonical SMILES for 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine is CC(C)Cn1nc2c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c(N)c(N)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c2n1.
What is the InChIKey of 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine?
The InChIKey is AFKPWOMWWFOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49N7/c1-40(2)39-63-61-57-53(45-27-23-41(24-28-45)43-31-35-51(36-32-43)64(47-15-7-3-8-16-47)48-17-9-4-10-18-48)55(59)56(60)54(58(57)62-63)46-29-25-42(26-30-46)44-33-37-52(38-34-44)65(49-19-11-5-12-20-49)50-21-13-6-14-22-50/h3-38,40H,39,59-60H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine?
2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine has a molecular weight of 844.08 g/mol, XLogP of 14.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4,7-bis[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazole-5,6-diamine is sourced from PubChem (CID 90278076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).