1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole

C36H40N6 — CID 59246688

IUPAC1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole
SMILESCCCc1cc(-n2nnc3ccccc32)c(CCC)cc1-c1cc(CCC)c(-n2nnc3ccccc32)cc1CCC
InChIInChI=1S/C36H40N6/c1-5-13-25-23-35(41-33-19-11-9-17-31(33)37-39-41)27(15-7-3)21-29(25)30-22-28(16-8-4)36(24-26(30)14-6-2)42-34-20-12-10-18-32(34)38-40-42/h9-12,17-24H,5-8,13-16H2,1-4H3
InChIKeyQQXMIXVAXLWDNO-UHFFFAOYSA-N
MW556.76 g/mol
LogP8.63
Rot. Bonds11

About 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole

1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole (PubChem CID 59246688) has the molecular formula C36H40N6 and a molecular weight of 556.76 g/mol. Its IUPAC name is 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole.

Molecular Properties

Compound Name1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole
PubChem CID59246688
Molecular FormulaC36H40N6
Molecular Weight556.76 g/mol
Exact Mass556.33
IUPAC Name1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole
SMILESCCCc1cc(-n2nnc3ccccc32)c(CCC)cc1-c1cc(CCC)c(-n2nnc3ccccc32)cc1CCC
InChIInChI=1S/C36H40N6/c1-5-13-25-23-35(41-33-19-11-9-17-31(33)37-39-41)27(15-7-3)21-29(25)30-22-28(16-8-4)36(24-26(30)14-6-2)42-34-20-12-10-18-32(34)38-40-42/h9-12,17-24H,5-8,13-16H2,1-4H3
InChIKeyQQXMIXVAXLWDNO-UHFFFAOYSA-N
XLogP8.63
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole?
The IUPAC name of 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole (CID 59246688) is 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole.
What is the SMILES notation for 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole?
The canonical SMILES for 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole is CCCc1cc(-n2nnc3ccccc32)c(CCC)cc1-c1cc(CCC)c(-n2nnc3ccccc32)cc1CCC.
What is the InChIKey of 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole?
The InChIKey is QQXMIXVAXLWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6/c1-5-13-25-23-35(41-33-19-11-9-17-31(33)37-39-41)27(15-7-3)21-29(25)30-22-28(16-8-4)36(24-26(30)14-6-2)42-34-20-12-10-18-32(34)38-40-42/h9-12,17-24H,5-8,13-16H2,1-4H3.
What are the key properties of 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole?
1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole has a molecular weight of 556.76 g/mol, XLogP of 8.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole is sourced from PubChem (CID 59246688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).