2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole

C43H48F6N6 — CID 90719890

IUPAC2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole
SMILESCCCCCC(C)(C)c1cc(Cc2cc(-n3nc4ccc(C(F)(F)F)cc4n3)cc(C(C)(C)CCCCC)c2)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C43H48F6N6/c1-7-9-11-17-40(3,4)32-20-28(22-34(24-32)54-50-36-15-13-30(42(44,45)46)26-38(36)52-54)19-29-21-33(41(5,6)18-12-10-8-2)25-35(23-29)55-51-37-16-14-31(43(47,48)49)27-39(37)53-55/h13-16,20-27H,7-12,17-19H2,1-6H3
InChIKeyIVTLDEAYKRZFFK-UHFFFAOYSA-N
MW762.89 g/mol
LogP12.50
Rot. Bonds14

About 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole

2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole (PubChem CID 90719890) has the molecular formula C43H48F6N6 and a molecular weight of 762.89 g/mol. Its IUPAC name is 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole
PubChem CID90719890
Molecular FormulaC43H48F6N6
Molecular Weight762.89 g/mol
Exact Mass762.38
IUPAC Name2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole
SMILESCCCCCC(C)(C)c1cc(Cc2cc(-n3nc4ccc(C(F)(F)F)cc4n3)cc(C(C)(C)CCCCC)c2)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C43H48F6N6/c1-7-9-11-17-40(3,4)32-20-28(22-34(24-32)54-50-36-15-13-30(42(44,45)46)26-38(36)52-54)19-29-21-33(41(5,6)18-12-10-8-2)25-35(23-29)55-51-37-16-14-31(43(47,48)49)27-39(37)53-55/h13-16,20-27H,7-12,17-19H2,1-6H3
InChIKeyIVTLDEAYKRZFFK-UHFFFAOYSA-N
XLogP12.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole (CID 90719890) is 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole is CCCCCC(C)(C)c1cc(Cc2cc(-n3nc4ccc(C(F)(F)F)cc4n3)cc(C(C)(C)CCCCC)c2)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is IVTLDEAYKRZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F6N6/c1-7-9-11-17-40(3,4)32-20-28(22-34(24-32)54-50-36-15-13-30(42(44,45)46)26-38(36)52-54)19-29-21-33(41(5,6)18-12-10-8-2)25-35(23-29)55-51-37-16-14-31(43(47,48)49)27-39(37)53-55/h13-16,20-27H,7-12,17-19H2,1-6H3.
What are the key properties of 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole?
2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 762.89 g/mol, XLogP of 12.50, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylheptan-2-yl)-5-[[3-(2-methylheptan-2-yl)-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]phenyl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 90719890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).