2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol

C34H29F17N4O — CID 137289604

IUPAC2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H29F17N4O/c1-25(2,3)16-26(4,5)18-14-22(24(56)23(15-18)55-53-20-8-6-7-9-21(20)54-55)52-19-12-10-17(11-13-19)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h6-15,52,56H,16H2,1-5H3
InChIKeyJQRPCXNKMAIKAB-UHFFFAOYSA-N
MW832.60 g/mol
LogP12.05
Rot. Bonds12

About 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 137289604) has the molecular formula C34H29F17N4O and a molecular weight of 832.60 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID137289604
Molecular FormulaC34H29F17N4O
Molecular Weight832.60 g/mol
Exact Mass832.21
IUPAC Name2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H29F17N4O/c1-25(2,3)16-26(4,5)18-14-22(24(56)23(15-18)55-53-20-8-6-7-9-21(20)54-55)52-19-12-10-17(11-13-19)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h6-15,52,56H,16H2,1-5H3
InChIKeyJQRPCXNKMAIKAB-UHFFFAOYSA-N
XLogP12.05
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.60
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 137289604) is 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(Nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is JQRPCXNKMAIKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F17N4O/c1-25(2,3)16-26(4,5)18-14-22(24(56)23(15-18)55-53-20-8-6-7-9-21(20)54-55)52-19-12-10-17(11-13-19)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h6-15,52,56H,16H2,1-5H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 832.60 g/mol, XLogP of 12.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 137289604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).