2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol

C42H38N6O2 — CID 69305957

IUPAC2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol
SMILESCC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1.Oc1ccccc1-n1nnc2ccccc21
InChIInChI=1S/C30H29N3O.C12H9N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33;16-12-8-4-3-7-11(12)15-10-6-2-1-5-9(10)13-14-15/h5-20,34H,1-4H3;1-8,16H
InChIKeyLEVJPBLXMIOEGD-UHFFFAOYSA-N
MW658.81 g/mol
LogP8.90
Rot. Bonds6

About 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol

2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol (PubChem CID 69305957) has the molecular formula C42H38N6O2 and a molecular weight of 658.81 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol
PubChem CID69305957
Molecular FormulaC42H38N6O2
Molecular Weight658.81 g/mol
Exact Mass658.31
IUPAC Name2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol
SMILESCC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1.Oc1ccccc1-n1nnc2ccccc21
InChIInChI=1S/C30H29N3O.C12H9N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33;16-12-8-4-3-7-11(12)15-10-6-2-1-5-9(10)13-14-15/h5-20,34H,1-4H3;1-8,16H
InChIKeyLEVJPBLXMIOEGD-UHFFFAOYSA-N
XLogP8.90
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol (CID 69305957) is 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol is CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1.Oc1ccccc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol?
The InChIKey is LEVJPBLXMIOEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O.C12H9N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33;16-12-8-4-3-7-11(12)15-10-6-2-1-5-9(10)13-14-15/h5-20,34H,1-4H3;1-8,16H.
What are the key properties of 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol?
2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol has a molecular weight of 658.81 g/mol, XLogP of 8.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol;2-(benzotriazol-1-yl)phenol is sourced from PubChem (CID 69305957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).