(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane

C33H32P2 — CID 15495111

IUPAC(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane
SMILESCC(C)(C)C1C=C(P(c2ccccc2)c2ccccc2)C(P(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C33H32P2/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-26H,1-3H3
InChIKeySTDRMMLVECWZQX-UHFFFAOYSA-N
MW490.57 g/mol
LogP7.70
Rot. Bonds6

About (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane

(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane (PubChem CID 15495111) has the molecular formula C33H32P2 and a molecular weight of 490.57 g/mol. Its IUPAC name is (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane.

Molecular Properties

Compound Name(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane
PubChem CID15495111
Molecular FormulaC33H32P2
Molecular Weight490.57 g/mol
Exact Mass490.20
IUPAC Name(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane
SMILESCC(C)(C)C1C=C(P(c2ccccc2)c2ccccc2)C(P(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C33H32P2/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-26H,1-3H3
InChIKeySTDRMMLVECWZQX-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane?
The IUPAC name of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane (CID 15495111) is (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane.
What is the SMILES notation for (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane?
The canonical SMILES for (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane is CC(C)(C)C1C=C(P(c2ccccc2)c2ccccc2)C(P(c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane?
The InChIKey is STDRMMLVECWZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32P2/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-26H,1-3H3.
What are the key properties of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane?
(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane has a molecular weight of 490.57 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane is sourced from PubChem (CID 15495111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).