2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione

C28H16Br2ClO2P — CID 102039875

IUPAC2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(c2ccc(P(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C28H16Br2ClO2P/c29-18-7-13-21(14-8-18)34(22-15-9-19(30)10-16-22)20-11-5-17(6-12-20)25-26(31)28(33)24-4-2-1-3-23(24)27(25)32/h1-16H
InChIKeyFTROZSDOFSRCNM-UHFFFAOYSA-N
MW610.67 g/mol
LogP7.00
Rot. Bonds4

About 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione

2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione (PubChem CID 102039875) has the molecular formula C28H16Br2ClO2P and a molecular weight of 610.67 g/mol. Its IUPAC name is 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione
PubChem CID102039875
Molecular FormulaC28H16Br2ClO2P
Molecular Weight610.67 g/mol
Exact Mass607.89
IUPAC Name2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(c2ccc(P(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C28H16Br2ClO2P/c29-18-7-13-21(14-8-18)34(22-15-9-19(30)10-16-22)20-11-5-17(6-12-20)25-26(31)28(33)24-4-2-1-3-23(24)27(25)32/h1-16H
InChIKeyFTROZSDOFSRCNM-UHFFFAOYSA-N
XLogP7.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione (CID 102039875) is 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione is O=C1C(Cl)=C(c2ccc(P(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione?
The InChIKey is FTROZSDOFSRCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Br2ClO2P/c29-18-7-13-21(14-8-18)34(22-15-9-19(30)10-16-22)20-11-5-17(6-12-20)25-26(31)28(33)24-4-2-1-3-23(24)27(25)32/h1-16H.
What are the key properties of 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione?
2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione has a molecular weight of 610.67 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 102039875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).