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

C46H41N7 — CID 90273190

IUPAC2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine
SMILESCC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N)c(N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C46H41N7/c1-32(2)31-51-49-45-41(33-23-27-39(28-24-33)52(35-15-7-3-8-16-35)36-17-9-4-10-18-36)43(47)44(48)42(46(45)50-51)34-25-29-40(30-26-34)53(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32H,31,47-48H2,1-2H3
InChIKeyVDYSWCPQRXDSEX-UHFFFAOYSA-N
MW691.88 g/mol
LogP11.53
Rot. Bonds10

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

2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine (PubChem CID 90273190) has the molecular formula C46H41N7 and a molecular weight of 691.88 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine.

Molecular Properties

Compound Name2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine
PubChem CID90273190
Molecular FormulaC46H41N7
Molecular Weight691.88 g/mol
Exact Mass691.34
IUPAC Name2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine
SMILESCC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N)c(N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C46H41N7/c1-32(2)31-51-49-45-41(33-23-27-39(28-24-33)52(35-15-7-3-8-16-35)36-17-9-4-10-18-36)43(47)44(48)42(46(45)50-51)34-25-29-40(30-26-34)53(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32H,31,47-48H2,1-2H3
InChIKeyVDYSWCPQRXDSEX-UHFFFAOYSA-N
XLogP11.53
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 511.53
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-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine?
The IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine (CID 90273190) is 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine.
What is the SMILES notation for 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine?
The canonical SMILES for 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine is CC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N)c(N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1.
What is the InChIKey of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine?
The InChIKey is VDYSWCPQRXDSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N7/c1-32(2)31-51-49-45-41(33-23-27-39(28-24-33)52(35-15-7-3-8-16-35)36-17-9-4-10-18-36)43(47)44(48)42(46(45)50-51)34-25-29-40(30-26-34)53(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32H,31,47-48H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine?
2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine has a molecular weight of 691.88 g/mol, XLogP of 11.53, 10 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-(N-phenylanilino)phenyl]benzotriazole-5,6-diamine is sourced from PubChem (CID 90273190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).