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

C84H94N14O4 — CID 158658147

IUPAC2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline
SMILESCC(C)CN(c1ccccc1)c1ccc(-c2c(N)c(N)c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1.CC(C)CN(c1ccccc1)c1ccc(-c2c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1
InChIInChI=1S/C42H45N7O4.C42H49N7/c1-28(2)25-45(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39-40(44-47(43-39)27-30(5)6)38(42(49(52)53)41(37)48(50)51)32-19-23-36(24-20-32)46(26-29(3)4)34-15-11-8-12-16-34;1-28(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,25-27H2,1-6H3;7-24,28-30H,25-27,43-44H2,1-6H3
InChIKeyICKIORIVRPKVLE-UHFFFAOYSA-N
MW1363.77 g/mol
LogP21.00
Rot. Bonds26

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

2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline (PubChem CID 158658147) has the molecular formula C84H94N14O4 and a molecular weight of 1363.77 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline.

Molecular Properties

Compound Name2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline
PubChem CID158658147
Molecular FormulaC84H94N14O4
Molecular Weight1363.77 g/mol
Exact Mass1362.76
IUPAC Name2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline
SMILESCC(C)CN(c1ccccc1)c1ccc(-c2c(N)c(N)c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1.CC(C)CN(c1ccccc1)c1ccc(-c2c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1
InChIInChI=1S/C42H45N7O4.C42H49N7/c1-28(2)25-45(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39-40(44-47(43-39)27-30(5)6)38(42(49(52)53)41(37)48(50)51)32-19-23-36(24-20-32)46(26-29(3)4)34-15-11-8-12-16-34;1-28(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,25-27H2,1-6H3;7-24,28-30H,25-27,43-44H2,1-6H3
InChIKeyICKIORIVRPKVLE-UHFFFAOYSA-N
XLogP21.00
TPSA212.70 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.77
LogP ≤ 521.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline with MolForge

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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;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline?
The IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline (CID 158658147) is 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline.
What is the SMILES notation for 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline?
The canonical SMILES for 2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline is CC(C)CN(c1ccccc1)c1ccc(-c2c(N)c(N)c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc23)cc1.CC(C)CN(c1ccccc1)c1ccc(-c2c([N+](=O)[O-])c([N+](=O)[O-])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;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline?
The InChIKey is ICKIORIVRPKVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O4.C42H49N7/c1-28(2)25-45(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39-40(44-47(43-39)27-30(5)6)38(42(49(52)53)41(37)48(50)51)32-19-23-36(24-20-32)46(26-29(3)4)34-15-11-8-12-16-34;1-28(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,25-27H2,1-6H3;7-24,28-30H,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;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline?
2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline has a molecular weight of 1363.77 g/mol, XLogP of 21.00, 26 rotatable bonds, 2 hydrogen bond donors, and 16 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;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline is sourced from PubChem (CID 158658147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).