ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane

C23H30N3OP — CID 58856361

IUPACditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane
SMILESCOc1ccccc1-c1c(P(C(C)(C)C)C(C)(C)C)nnn1-c1ccccc1
InChIInChI=1S/C23H30N3OP/c1-22(2,3)28(23(4,5)6)21-20(18-15-11-12-16-19(18)27-7)26(25-24-21)17-13-9-8-10-14-17/h8-16H,1-7H3
InChIKeyDQWKOPBCGOGKGQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.65
Rot. Bonds4

About ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane

ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane (PubChem CID 58856361) has the molecular formula C23H30N3OP and a molecular weight of 395.49 g/mol. Its IUPAC name is ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane
PubChem CID58856361
Molecular FormulaC23H30N3OP
Molecular Weight395.49 g/mol
Exact Mass395.21
IUPAC Nameditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane
SMILESCOc1ccccc1-c1c(P(C(C)(C)C)C(C)(C)C)nnn1-c1ccccc1
InChIInChI=1S/C23H30N3OP/c1-22(2,3)28(23(4,5)6)21-20(18-15-11-12-16-19(18)27-7)26(25-24-21)17-13-9-8-10-14-17/h8-16H,1-7H3
InChIKeyDQWKOPBCGOGKGQ-UHFFFAOYSA-N
XLogP5.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane?
The IUPAC name of ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane (CID 58856361) is ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane.
What is the SMILES notation for ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane?
The canonical SMILES for ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane is COc1ccccc1-c1c(P(C(C)(C)C)C(C)(C)C)nnn1-c1ccccc1.
What is the InChIKey of ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane?
The InChIKey is DQWKOPBCGOGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3OP/c1-22(2,3)28(23(4,5)6)21-20(18-15-11-12-16-19(18)27-7)26(25-24-21)17-13-9-8-10-14-17/h8-16H,1-7H3.
What are the key properties of ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane?
ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane has a molecular weight of 395.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[5-(2-methoxyphenyl)-1-phenyltriazol-4-yl]phosphane is sourced from PubChem (CID 58856361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).