4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline

C48H59N8O- — CID 163912349

IUPAC4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline
SMILESCCCCOCCN1[N-]c2c(c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc3c2-c2ccc(N(CC(C)C)c3ccccc3)cc2)N1
InChIInChI=1S/C48H59N8O/c1-8-9-29-57-30-28-55-49-45-43(37-20-24-41(25-21-37)53(31-34(2)3)39-16-12-10-13-17-39)47-48(52-56(51-47)33-36(6)7)44(46(45)50-55)38-22-26-42(27-23-38)54(32-35(4)5)40-18-14-11-15-19-40/h10-27,34-36,49H,8-9,28-33H2,1-7H3/q-1
InChIKeyXUWMQGPIPMWOAY-UHFFFAOYSA-N
MW764.05 g/mol
LogP12.39
Rot. Bonds18

About 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline

4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline (PubChem CID 163912349) has the molecular formula C48H59N8O- and a molecular weight of 764.05 g/mol. Its IUPAC name is 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline
PubChem CID163912349
Molecular FormulaC48H59N8O-
Molecular Weight764.05 g/mol
Exact Mass763.48
IUPAC Name4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline
SMILESCCCCOCCN1[N-]c2c(c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc3c2-c2ccc(N(CC(C)C)c3ccccc3)cc2)N1
InChIInChI=1S/C48H59N8O/c1-8-9-29-57-30-28-55-49-45-43(37-20-24-41(25-21-37)53(31-34(2)3)39-16-12-10-13-17-39)47-48(52-56(51-47)33-36(6)7)44(46(45)50-55)38-22-26-42(27-23-38)54(32-35(4)5)40-18-14-11-15-19-40/h10-27,34-36,49H,8-9,28-33H2,1-7H3/q-1
InChIKeyXUWMQGPIPMWOAY-UHFFFAOYSA-N
XLogP12.39
TPSA75.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.05
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline?
The IUPAC name of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline (CID 163912349) is 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline.
What is the SMILES notation for 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline?
The canonical SMILES for 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline is CCCCOCCN1[N-]c2c(c(-c3ccc(N(CC(C)C)c4ccccc4)cc3)c3nn(CC(C)C)nc3c2-c2ccc(N(CC(C)C)c3ccccc3)cc2)N1.
What is the InChIKey of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline?
The InChIKey is XUWMQGPIPMWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N8O/c1-8-9-29-57-30-28-55-49-45-43(37-20-24-41(25-21-37)53(31-34(2)3)39-16-12-10-13-17-39)47-48(52-56(51-47)33-36(6)7)44(46(45)50-55)38-22-26-42(27-23-38)54(32-35(4)5)40-18-14-11-15-19-40/h10-27,34-36,49H,8-9,28-33H2,1-7H3/q-1.
What are the key properties of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline?
4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline has a molecular weight of 764.05 g/mol, XLogP of 12.39, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline is sourced from PubChem (CID 163912349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).