[5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane

C45H40OP2 — CID 87147789

IUPAC[5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane
SMILESC=CCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(CC=C)cc(P(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C45H40OP2/c1-5-19-33-29-39-43(41(31-33)47(35-21-11-7-12-22-35)36-23-13-8-14-24-36)46-44-40(45(39,3)4)30-34(20-6-2)32-42(44)48(37-25-15-9-16-26-37)38-27-17-10-18-28-38/h5-18,21-32H,1-2,19-20H2,3-4H3
InChIKeyHFMQHZTZXIJYBD-UHFFFAOYSA-N
MW658.76 g/mol
LogP9.09
Rot. Bonds10

About [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane

[5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane (PubChem CID 87147789) has the molecular formula C45H40OP2 and a molecular weight of 658.76 g/mol. Its IUPAC name is [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane
PubChem CID87147789
Molecular FormulaC45H40OP2
Molecular Weight658.76 g/mol
Exact Mass658.26
IUPAC Name[5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane
SMILESC=CCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(CC=C)cc(P(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C45H40OP2/c1-5-19-33-29-39-43(41(31-33)47(35-21-11-7-12-22-35)36-23-13-8-14-24-36)46-44-40(45(39,3)4)30-34(20-6-2)32-42(44)48(37-25-15-9-16-26-37)38-27-17-10-18-28-38/h5-18,21-32H,1-2,19-20H2,3-4H3
InChIKeyHFMQHZTZXIJYBD-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane?
The IUPAC name of [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane (CID 87147789) is [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane.
What is the SMILES notation for [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane?
The canonical SMILES for [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane is C=CCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(CC=C)cc(P(c3ccccc3)c3ccccc3)c1O2.
What is the InChIKey of [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane?
The InChIKey is HFMQHZTZXIJYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40OP2/c1-5-19-33-29-39-43(41(31-33)47(35-21-11-7-12-22-35)36-23-13-8-14-24-36)46-44-40(45(39,3)4)30-34(20-6-2)32-42(44)48(37-25-15-9-16-26-37)38-27-17-10-18-28-38/h5-18,21-32H,1-2,19-20H2,3-4H3.
What are the key properties of [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane?
[5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane has a molecular weight of 658.76 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-diphenylphosphanyl-9,9-dimethyl-2,7-bis(prop-2-enyl)xanthen-4-yl]-diphenylphosphane is sourced from PubChem (CID 87147789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).