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

C40H48N6 — CID 70134658

IUPAC2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
SMILESCCCCCC(C)(C)c1cc(-c2cc(-n3nc4ccccc4n3)cc(C(C)(C)CCCCC)c2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C40H48N6/c1-7-9-15-21-39(3,4)31-23-29(25-33(27-31)45-41-35-17-11-12-18-36(35)42-45)30-24-32(40(5,6)22-16-10-8-2)28-34(26-30)46-43-37-19-13-14-20-38(37)44-46/h11-14,17-20,23-28H,7-10,15-16,21-22H2,1-6H3
InChIKeyIOWIWISHSGDSOO-UHFFFAOYSA-N
MW612.87 g/mol
LogP10.54
Rot. Bonds13

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

2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole (PubChem CID 70134658) has the molecular formula C40H48N6 and a molecular weight of 612.87 g/mol. Its IUPAC name is 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole.

Molecular Properties

Compound Name2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
PubChem CID70134658
Molecular FormulaC40H48N6
Molecular Weight612.87 g/mol
Exact Mass612.39
IUPAC Name2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
SMILESCCCCCC(C)(C)c1cc(-c2cc(-n3nc4ccccc4n3)cc(C(C)(C)CCCCC)c2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C40H48N6/c1-7-9-15-21-39(3,4)31-23-29(25-33(27-31)45-41-35-17-11-12-18-36(35)42-45)30-24-32(40(5,6)22-16-10-8-2)28-34(26-30)46-43-37-19-13-14-20-38(37)44-46/h11-14,17-20,23-28H,7-10,15-16,21-22H2,1-6H3
InChIKeyIOWIWISHSGDSOO-UHFFFAOYSA-N
XLogP10.54
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.87
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole?
The IUPAC name of 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole (CID 70134658) is 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole.
What is the SMILES notation for 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole?
The canonical SMILES for 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole is CCCCCC(C)(C)c1cc(-c2cc(-n3nc4ccccc4n3)cc(C(C)(C)CCCCC)c2)cc(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole?
The InChIKey is IOWIWISHSGDSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6/c1-7-9-15-21-39(3,4)31-23-29(25-33(27-31)45-41-35-17-11-12-18-36(35)42-45)30-24-32(40(5,6)22-16-10-8-2)28-34(26-30)46-43-37-19-13-14-20-38(37)44-46/h11-14,17-20,23-28H,7-10,15-16,21-22H2,1-6H3.
What are the key properties of 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole?
2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole has a molecular weight of 612.87 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole is sourced from PubChem (CID 70134658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).