1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene

C34H21F2OP — CID 137366974

IUPAC1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene
SMILESO=P(c1cc(F)cc(F)c1)(c1cccc2c1ccc1ccccc12)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C34H21F2OP/c35-24-19-25(36)21-26(20-24)38(37,33-13-5-11-29-27-9-3-1-7-22(27)15-17-31(29)33)34-14-6-12-30-28-10-4-2-8-23(28)16-18-32(30)34/h1-21H
InChIKeyCVHHGSIXDAJCQP-UHFFFAOYSA-N
MW514.51 g/mol
LogP8.22
Rot. Bonds3

About 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene

1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene (PubChem CID 137366974) has the molecular formula C34H21F2OP and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene
PubChem CID137366974
Molecular FormulaC34H21F2OP
Molecular Weight514.51 g/mol
Exact Mass514.13
IUPAC Name1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene
SMILESO=P(c1cc(F)cc(F)c1)(c1cccc2c1ccc1ccccc12)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C34H21F2OP/c35-24-19-25(36)21-26(20-24)38(37,33-13-5-11-29-27-9-3-1-7-22(27)15-17-31(29)33)34-14-6-12-30-28-10-4-2-8-23(28)16-18-32(30)34/h1-21H
InChIKeyCVHHGSIXDAJCQP-UHFFFAOYSA-N
XLogP8.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene?
The IUPAC name of 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene (CID 137366974) is 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene.
What is the SMILES notation for 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene?
The canonical SMILES for 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene is O=P(c1cc(F)cc(F)c1)(c1cccc2c1ccc1ccccc12)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene?
The InChIKey is CVHHGSIXDAJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F2OP/c35-24-19-25(36)21-26(20-24)38(37,33-13-5-11-29-27-9-3-1-7-22(27)15-17-31(29)33)34-14-6-12-30-28-10-4-2-8-23(28)16-18-32(30)34/h1-21H.
What are the key properties of 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene?
1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene has a molecular weight of 514.51 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)-phenanthren-1-ylphosphoryl]phenanthrene is sourced from PubChem (CID 137366974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).