2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol

C31H30N6O — CID 3732054

IUPAC2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol
SMILESOC(c1ccccc1)(c1ccccc1)C(CCCCCn1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C31H30N6O/c38-31(24-14-4-1-5-15-24,25-16-6-2-7-17-25)30(37-29-21-12-10-19-27(29)33-35-37)22-8-3-13-23-36-28-20-11-9-18-26(28)32-34-36/h1-2,4-7,9-12,14-21,30,38H,3,8,13,22-23H2
InChIKeyLRUDOMAVHBCMOZ-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.91
Rot. Bonds10

About 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol

2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol (PubChem CID 3732054) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol.

Molecular Properties

Compound Name2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol
PubChem CID3732054
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol
SMILESOC(c1ccccc1)(c1ccccc1)C(CCCCCn1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C31H30N6O/c38-31(24-14-4-1-5-15-24,25-16-6-2-7-17-25)30(37-29-21-12-10-19-27(29)33-35-37)22-8-3-13-23-36-28-20-11-9-18-26(28)32-34-36/h1-2,4-7,9-12,14-21,30,38H,3,8,13,22-23H2
InChIKeyLRUDOMAVHBCMOZ-UHFFFAOYSA-N
XLogP5.91
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-tridecylbenzotriazole
CID 21059042
acetic acid;1-octylbenzotriazole
CID 175150004
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
silver 1-octylbenzotriazole
CID 19818350
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol?
The IUPAC name of 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol (CID 3732054) is 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol.
What is the SMILES notation for 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol?
The canonical SMILES for 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol is OC(c1ccccc1)(c1ccccc1)C(CCCCCn1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol?
The InChIKey is LRUDOMAVHBCMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c38-31(24-14-4-1-5-15-24,25-16-6-2-7-17-25)30(37-29-21-12-10-19-27(29)33-35-37)22-8-3-13-23-36-28-20-11-9-18-26(28)32-34-36/h1-2,4-7,9-12,14-21,30,38H,3,8,13,22-23H2.
What are the key properties of 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol?
2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol has a molecular weight of 502.62 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol is sourced from PubChem (CID 3732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).