6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide

C34H25N4OP — CID 58399902

IUPAC6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide
SMILESO=P1(c2ccc(-c3ccccc3)cc2)N(c2ccncc2)c2ccccc2-c2ccccc2N1c1ccncc1
InChIInChI=1S/C34H25N4OP/c39-40(30-16-14-27(15-17-30)26-8-2-1-3-9-26)37(28-18-22-35-23-19-28)33-12-6-4-10-31(33)32-11-5-7-13-34(32)38(40)29-20-24-36-25-21-29/h1-25H
InChIKeyVNJNWCYHHGBXIF-UHFFFAOYSA-N
MW536.58 g/mol
LogP8.62
Rot. Bonds4

About 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide

6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide (PubChem CID 58399902) has the molecular formula C34H25N4OP and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide.

Molecular Properties

Compound Name6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide
PubChem CID58399902
Molecular FormulaC34H25N4OP
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide
SMILESO=P1(c2ccc(-c3ccccc3)cc2)N(c2ccncc2)c2ccccc2-c2ccccc2N1c1ccncc1
InChIInChI=1S/C34H25N4OP/c39-40(30-16-14-27(15-17-30)26-8-2-1-3-9-26)37(28-18-22-35-23-19-28)33-12-6-4-10-31(33)32-11-5-7-13-34(32)38(40)29-20-24-36-25-21-29/h1-25H
InChIKeyVNJNWCYHHGBXIF-UHFFFAOYSA-N
XLogP8.62
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1,3-bis(2-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 58399870
1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide
CID 58400030
2-[4-[3,5-bis[4-[2-oxo-1,3-bis(3-phenylphenyl)-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]phenyl]-1,3-bis(3-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide;2-[4-[4,6-bis[4-(2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 161385436
1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 58400018
2-(2,5-diphenylphenyl)-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide;2-phenyl-1,3-bis(2-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide;2-phenyl-1,3-bis(3-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide;2-phenyl-1,3-bis(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 160945748
5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide
CID 90069774
2-[5-(2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)-2,4-diphenylphenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide;2-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide;2-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)-5-phenylphenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide;2-[4-(2-oxo-1,3,5,6-tetraphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-1,3,5,6-tetraphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 158078699
1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 58399820
5-(4-phenylphenyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene 14-oxide
CID 90070094
2-naphthalen-2-yl-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 58399910
5-[4-(5-oxo-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazol-5-yl)phenyl]-4,6-diphenyl-[1,3,2]diazaphospholo[4,5-c][1,2,5]oxadiazole 5-oxide
CID 58399840
4-phenyl-7-[4-(7-phenyl-2-pyridin-4-ylbenzotriazol-4-yl)phenyl]-2-pyridin-4-ylbenzotriazole
CID 89456182

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide?
The IUPAC name of 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide (CID 58399902) is 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide.
What is the SMILES notation for 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide?
The canonical SMILES for 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide is O=P1(c2ccc(-c3ccccc3)cc2)N(c2ccncc2)c2ccccc2-c2ccccc2N1c1ccncc1.
What is the InChIKey of 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide?
The InChIKey is VNJNWCYHHGBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N4OP/c39-40(30-16-14-27(15-17-30)26-8-2-1-3-9-26)37(28-18-22-35-23-19-28)33-12-6-4-10-31(33)32-11-5-7-13-34(32)38(40)29-20-24-36-25-21-29/h1-25H.
What are the key properties of 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide?
6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide has a molecular weight of 536.58 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide is sourced from PubChem (CID 58399902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).