2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol

C31H30N6O4 — CID 66593002

IUPAC2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol
SMILESOCCCc1cc(Cc2cc(CCCO)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C31H30N6O4/c38-13-5-7-20-15-22(30(40)28(17-20)36-32-24-9-1-2-10-25(24)33-36)19-23-16-21(8-6-14-39)18-29(31(23)41)37-34-26-11-3-4-12-27(26)35-37/h1-4,9-12,15-18,38-41H,5-8,13-14,19H2
InChIKeyQJBFVUOARWYJJC-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.01
Rot. Bonds10

About 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol

2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol (PubChem CID 66593002) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol
PubChem CID66593002
Molecular FormulaC31H30N6O4
Molecular Weight550.62 g/mol
Exact Mass550.23
IUPAC Name2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol
SMILESOCCCc1cc(Cc2cc(CCCO)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C31H30N6O4/c38-13-5-7-20-15-22(30(40)28(17-20)36-32-24-9-1-2-10-25(24)33-36)19-23-16-21(8-6-14-39)18-29(31(23)41)37-34-26-11-3-4-12-27(26)35-37/h1-4,9-12,15-18,38-41H,5-8,13-14,19H2
InChIKeyQJBFVUOARWYJJC-UHFFFAOYSA-N
XLogP4.01
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol (CID 66593002) is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol is OCCCc1cc(Cc2cc(CCCO)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol?
The InChIKey is QJBFVUOARWYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c38-13-5-7-20-15-22(30(40)28(17-20)36-32-24-9-1-2-10-25(24)33-36)19-23-16-21(8-6-14-39)18-29(31(23)41)37-34-26-11-3-4-12-27(26)35-37/h1-4,9-12,15-18,38-41H,5-8,13-14,19H2.
What are the key properties of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol?
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol has a molecular weight of 550.62 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol is sourced from PubChem (CID 66593002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).