N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline

About N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline

N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline (PubChem CID 140866405) has the molecular formula C42H46N8 and a molecular weight of 662.89 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline.

Molecular Properties

Compound Name	N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline
PubChem CID	140866405
Molecular Formula	C42H46N8
Molecular Weight	662.89 g/mol
Exact Mass	662.38
IUPAC Name	N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline
SMILES	CC(C)CN(c1ccccc1)c1ccc(-c2c3n[nH]nc3c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3[n-][n+](CC(C)C)nc23)cc1
InChI	InChI=1S/C42H46N8/c1-28(2)25-48(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39-40(44-47-43-39)38(42-41(37)45-50(46-42)27-30(5)6)32-19-23-36(24-20-32)49(26-29(3)4)34-15-11-8-12-16-34/h7-24,28-30H,25-27H2,1-6H3,(H,43,44,47)
InChIKey	ZTTMFWMACASBCP-UHFFFAOYSA-N
XLogP	9.33
TPSA	78.92 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.89
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline?

The IUPAC name of N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline (CID 140866405) is N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline.

What is the SMILES notation for N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline?

The canonical SMILES for N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline is CC(C)CN(c1ccccc1)c1ccc(-c2c3n[nH]nc3c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3[n-][n+](CC(C)C)nc23)cc1.

What is the InChIKey of N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline?

The InChIKey is ZTTMFWMACASBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8/c1-28(2)25-48(33-13-9-7-10-14-33)35-21-17-31(18-22-35)37-39-40(44-47-43-39)38(42-41(37)45-50(46-42)27-30(5)6)32-19-23-36(24-20-32)49(26-29(3)4)34-15-11-8-12-16-34/h7-24,28-30H,25-27H2,1-6H3,(H,43,44,47).

What are the key properties of N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline?

N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline has a molecular weight of 662.89 g/mol, XLogP of 9.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-4-[2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-6H-triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N-phenylaniline is sourced from PubChem (CID 140866405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).