9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole

C43H41NOP2 — CID 174929382

IUPAC9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole
SMILESCC1(C)c2ccccc2Oc2ccccc21.c1cc[nH]c1.c1ccc(Pc2ccccc2)cc1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C15H14O.2C12H11P.C4H5N/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1/h3-10H,1-2H3;2*1-10,13H;1-5H
InChIKeyBWPSHDBKEJBPAY-UHFFFAOYSA-N
MW649.76 g/mol
LogP9.76
Rot. Bonds4

About 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole

9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole (PubChem CID 174929382) has the molecular formula C43H41NOP2 and a molecular weight of 649.76 g/mol. Its IUPAC name is 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole.

Molecular Properties

Compound Name9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole
PubChem CID174929382
Molecular FormulaC43H41NOP2
Molecular Weight649.76 g/mol
Exact Mass649.27
IUPAC Name9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole
SMILESCC1(C)c2ccccc2Oc2ccccc21.c1cc[nH]c1.c1ccc(Pc2ccccc2)cc1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C15H14O.2C12H11P.C4H5N/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1/h3-10H,1-2H3;2*1-10,13H;1-5H
InChIKeyBWPSHDBKEJBPAY-UHFFFAOYSA-N
XLogP9.76
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole?
The IUPAC name of 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole (CID 174929382) is 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole.
What is the SMILES notation for 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole?
The canonical SMILES for 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole is CC1(C)c2ccccc2Oc2ccccc21.c1cc[nH]c1.c1ccc(Pc2ccccc2)cc1.c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole?
The InChIKey is BWPSHDBKEJBPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.2C12H11P.C4H5N/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1/h3-10H,1-2H3;2*1-10,13H;1-5H.
What are the key properties of 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole?
9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole has a molecular weight of 649.76 g/mol, XLogP of 9.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethylxanthene;bis(diphenylphosphane);1H-pyrrole is sourced from PubChem (CID 174929382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).