3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole

C54H39NO2P2S — CID 87159597

IUPAC3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccc(Sc4ccc(-c5ccccc5)cc4)cc3c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C54H39NO2P2S/c56-58(43-18-8-2-9-19-43,44-20-10-3-11-21-44)47-30-28-42(29-31-47)55-53-36-32-48(59(57,45-22-12-4-13-23-45)46-24-14-5-15-25-46)38-51(53)52-39-50(35-37-54(52)55)60-49-33-26-41(27-34-49)40-16-6-1-7-17-40/h1-39H
InChIKeyNIMXKNAUEUCOOV-UHFFFAOYSA-N
MW827.93 g/mol
LogP11.88
Rot. Bonds10

About 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole

3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole (PubChem CID 87159597) has the molecular formula C54H39NO2P2S and a molecular weight of 827.93 g/mol. Its IUPAC name is 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole.

Molecular Properties

Compound Name3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole
PubChem CID87159597
Molecular FormulaC54H39NO2P2S
Molecular Weight827.93 g/mol
Exact Mass827.22
IUPAC Name3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccc(Sc4ccc(-c5ccccc5)cc4)cc3c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C54H39NO2P2S/c56-58(43-18-8-2-9-19-43,44-20-10-3-11-21-44)47-30-28-42(29-31-47)55-53-36-32-48(59(57,45-22-12-4-13-23-45)46-24-14-5-15-25-46)38-51(53)52-39-50(35-37-54(52)55)60-49-33-26-41(27-34-49)40-16-6-1-7-17-40/h1-39H
InChIKeyNIMXKNAUEUCOOV-UHFFFAOYSA-N
XLogP11.88
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.93
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazol-3-yl]-triphenylsilane
CID 87159557
[6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazol-3-yl]-tris(4-methylphenyl)silane
CID 87159620
5-bis(4-phenylphenyl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 138742058
3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
CID 87159603
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylsulfanylphenyl)phenyl]carbazole
CID 165075520
3-[4-[[4-(3-carbazol-9-ylphenyl)phenyl]-phenylphosphoryl]phenyl]-9-phenylcarbazole;9-phenyl-2-[4-[phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphoryl]phenyl]carbazole;9-phenyl-3-[4-[phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphoryl]phenyl]carbazole
CID 157211543
9-[4-[(4-carbazol-9-ylphenyl)-phenylphosphoryl]phenyl]carbazole;9-(8-diphenylphosphoryldibenzofuran-2-yl)carbazole;3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
CID 159051293
6-[(7-cyano-9-phenylcarbazol-3-yl)-phenylphosphoryl]-9-phenylcarbazole-2-carbonitrile
CID 134602601
3-(6,9-diphenylcarbazol-3-yl)sulfanyl-9-[3-(9-methylcarbazol-3-yl)phenyl]-6-phenylcarbazole
CID 71232722
3-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaen-10-yl)-6-diphenylphosphoryl-9-phenylcarbazole
CID 126501804
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-9-phenylcarbazole
CID 87159769

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole?
The IUPAC name of 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole (CID 87159597) is 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole.
What is the SMILES notation for 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole?
The canonical SMILES for 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole is O=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccc(Sc4ccc(-c5ccccc5)cc4)cc3c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc32)cc1.
What is the InChIKey of 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole?
The InChIKey is NIMXKNAUEUCOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NO2P2S/c56-58(43-18-8-2-9-19-43,44-20-10-3-11-21-44)47-30-28-42(29-31-47)55-53-36-32-48(59(57,45-22-12-4-13-23-45)46-24-14-5-15-25-46)38-51(53)52-39-50(35-37-54(52)55)60-49-33-26-41(27-34-49)40-16-6-1-7-17-40/h1-39H.
What are the key properties of 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole?
3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole has a molecular weight of 827.93 g/mol, XLogP of 11.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole is sourced from PubChem (CID 87159597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).