2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane

C96H70N2O3P4S — CID 159754471

IUPAC2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H26O2P2S.C36H28OP2.C24H16N2/c37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-26H;1-28H;1-16H
InChIKeyNEBPKYXVVVDCQJ-UHFFFAOYSA-N
MW1455.59 g/mol
LogP20.45
Rot. Bonds16

About 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane

2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane (PubChem CID 159754471) has the molecular formula C96H70N2O3P4S and a molecular weight of 1455.59 g/mol. Its IUPAC name is 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane.

Molecular Properties

Compound Name2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane
PubChem CID159754471
Molecular FormulaC96H70N2O3P4S
Molecular Weight1455.59 g/mol
Exact Mass1454.41
IUPAC Name2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H26O2P2S.C36H28OP2.C24H16N2/c37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-26H;1-28H;1-16H
InChIKeyNEBPKYXVVVDCQJ-UHFFFAOYSA-N
XLogP20.45
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001455.59
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2,6-Bis(phenylsulfanyl)phenoxy]-1,10-phenanthroline
CID 166442974
7-(1-Benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
CID 23156637
4,7-Bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline
CID 69221832
8-Methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine
CID 90050097
Diphenyl-[2-[2-[phenyl-[4-[3-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]phosphanyl]phenoxy]phenyl]phosphane
CID 134387581
Diphenyl-[2-[2-[phenyl-[4-[2-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]phosphanyl]phenoxy]phenyl]phosphane
CID 137446320
15-Dibenzothiophen-3-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
CID 140920138
15-Dibenzothiophen-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
CID 140920156
3-Methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline
CID 143043140
7-(1-Benzothiophen-3-yl)-4-[(6-ethyl-5-methyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
CID 143092887
3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline
CID 146489155
2,8-Bis(diphenylphosphoryl)dibenzothiophene;2-[1,1-dimethyl-3,4-diphenyl-5-(6-pyridin-2-yl-2-pyridinyl)silol-2-yl]-6-pyridin-2-ylpyridine;1,1-dimethyl-2,3,4,5-tetraphenylsilole;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane;trimethyl-[3-[10-(3-methylphenyl)-7,7-diphenyl-3,11-disilatricyclo[6.3.0.02,6]undecan-4-yl]phenyl]silane
CID 158184854

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane?
The IUPAC name of 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane (CID 159754471) is 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane.
What is the SMILES notation for 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane?
The canonical SMILES for 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane is O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane?
The InChIKey is NEBPKYXVVVDCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O2P2S.C36H28OP2.C24H16N2/c37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-26H;1-28H;1-16H.
What are the key properties of 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane?
2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane has a molecular weight of 1455.59 g/mol, XLogP of 20.45, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(diphenylphosphoryl)dibenzothiophene;4,7-diphenyl-1,10-phenanthroline;[2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane is sourced from PubChem (CID 159754471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).