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

C42H46N8 — CID 140866405

IUPACN-(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
SMILESCC(C)CN(c1ccccc1)c1ccc(-c2c3n[nH]nc3c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3[n-][n+](CC(C)C)nc23)cc1
InChIInChI=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)
InChIKeyZTTMFWMACASBCP-UHFFFAOYSA-N
MW662.89 g/mol
LogP9.33
Rot. Bonds12

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 NameN-(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 CID140866405
Molecular FormulaC42H46N8
Molecular Weight662.89 g/mol
Exact Mass662.38
IUPAC NameN-(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
SMILESCC(C)CN(c1ccccc1)c1ccc(-c2c3n[nH]nc3c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3[n-][n+](CC(C)C)nc23)cc1
InChIInChI=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)
InChIKeyZTTMFWMACASBCP-UHFFFAOYSA-N
XLogP9.33
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).