4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline

C60H40N2O2P2S — CID 156560742

IUPAC4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4cccc(-c5cccc(-c6ccnc7c6ccc6c(-c8ccccc8)ccnc67)c5)c4)cc3c2c1
InChIInChI=1S/C60H40N2O2P2S/c63-65(45-20-7-2-8-21-45,46-22-9-3-10-23-46)49-27-31-57-55(39-49)56-40-50(28-32-58(56)67-57)66(64,47-24-11-4-12-25-47)48-26-14-18-43(38-48)42-17-13-19-44(37-42)52-34-36-62-60-54(52)30-29-53-51(33-35-61-59(53)60)41-15-5-1-6-16-41/h1-40H
InChIKeyTWKVYXTUSKYBAI-UHFFFAOYSA-N
MW915.01 g/mol
LogP13.43
Rot. Bonds9

About 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline

4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline (PubChem CID 156560742) has the molecular formula C60H40N2O2P2S and a molecular weight of 915.01 g/mol. Its IUPAC name is 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline
PubChem CID156560742
Molecular FormulaC60H40N2O2P2S
Molecular Weight915.01 g/mol
Exact Mass914.23
IUPAC Name4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4cccc(-c5cccc(-c6ccnc7c6ccc6c(-c8ccccc8)ccnc67)c5)c4)cc3c2c1
InChIInChI=1S/C60H40N2O2P2S/c63-65(45-20-7-2-8-21-45,46-22-9-3-10-23-46)49-27-31-57-55(39-49)56-40-50(28-32-58(56)67-57)66(64,47-24-11-4-12-25-47)48-26-14-18-43(38-48)42-17-13-19-44(37-42)52-34-36-62-60-54(52)30-29-53-51(33-35-61-59(53)60)41-15-5-1-6-16-41/h1-40H
InChIKeyTWKVYXTUSKYBAI-UHFFFAOYSA-N
XLogP13.43
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.01
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-diphenylphosphanylphenoxy)phenyl]-[4-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-phenylphosphane
CID 154979645
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
tris(4,7-diphenyl-1,10-phenanthroline);fluorophosphonic acid
CID 173166760
6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89417069
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161
3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline
CID 146248672
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158930325
2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
CID 148794729

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline?
The IUPAC name of 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline (CID 156560742) is 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline.
What is the SMILES notation for 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline?
The canonical SMILES for 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4cccc(-c5cccc(-c6ccnc7c6ccc6c(-c8ccccc8)ccnc67)c5)c4)cc3c2c1.
What is the InChIKey of 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline?
The InChIKey is TWKVYXTUSKYBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2O2P2S/c63-65(45-20-7-2-8-21-45,46-22-9-3-10-23-46)49-27-31-57-55(39-49)56-40-50(28-32-58(56)67-57)66(64,47-24-11-4-12-25-47)48-26-14-18-43(38-48)42-17-13-19-44(37-42)52-34-36-62-60-54(52)30-29-53-51(33-35-61-59(53)60)41-15-5-1-6-16-41/h1-40H.
What are the key properties of 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline?
4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline has a molecular weight of 915.01 g/mol, XLogP of 13.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(8-diphenylphosphoryldibenzothiophen-2-yl)-phenylphosphoryl]phenyl]phenyl]-7-phenyl-1,10-phenanthroline is sourced from PubChem (CID 156560742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).