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

C42H49N7 — CID 118530732

IUPAC2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine
SMILESCC(C)CN(c1ccccc1)c1ccc(-c2c(N)c(N)c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1
InChIInChI=1S/C42H49N7/c1-28(2)25-47(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39(43)40(44)38(42-41(37)45-49(46-42)27-30(5)6)32-19-23-36(24-20-32)48(26-29(3)4)34-15-11-8-12-16-34/h7-24,28-30H,25-27,43-44H2,1-6H3
InChIKeyMFQUXTAGIYWAAT-UHFFFAOYSA-N
MW651.90 g/mol
LogP10.17
Rot. Bonds12

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

2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine (PubChem CID 118530732) has the molecular formula C42H49N7 and a molecular weight of 651.90 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine.

Molecular Properties

Compound Name2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine
PubChem CID118530732
Molecular FormulaC42H49N7
Molecular Weight651.90 g/mol
Exact Mass651.40
IUPAC Name2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine
SMILESCC(C)CN(c1ccccc1)c1ccc(-c2c(N)c(N)c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1
InChIInChI=1S/C42H49N7/c1-28(2)25-47(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39(43)40(44)38(42-41(37)45-49(46-42)27-30(5)6)32-19-23-36(24-20-32)48(26-29(3)4)34-15-11-8-12-16-34/h7-24,28-30H,25-27,43-44H2,1-6H3
InChIKeyMFQUXTAGIYWAAT-UHFFFAOYSA-N
XLogP10.17
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 510.17
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-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine?
The IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine (CID 118530732) is 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine.
What is the SMILES notation for 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine?
The canonical SMILES for 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine is CC(C)CN(c1ccccc1)c1ccc(-c2c(N)c(N)c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1.
What is the InChIKey of 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine?
The InChIKey is MFQUXTAGIYWAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7/c1-28(2)25-47(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39(43)40(44)38(42-41(37)45-49(46-42)27-30(5)6)32-19-23-36(24-20-32)48(26-29(3)4)34-15-11-8-12-16-34/h7-24,28-30H,25-27,43-44H2,1-6H3.
What are the key properties of 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine?
2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine has a molecular weight of 651.90 g/mol, XLogP of 10.17, 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-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine is sourced from PubChem (CID 118530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).