3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole

C36H29NO2P2 — CID 145178902

IUPAC3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
SMILESO=P(C1=CCCC=C1)(c1ccccc1)c1ccc2[nH]c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1
InChIInChI=1S/C36H29NO2P2/c38-40(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)37-35)41(39,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-3,5-11,13-26,37H,4,12H2
InChIKeyATPUJCAKLYWNIP-UHFFFAOYSA-N
MW569.58 g/mol
LogP7.51
Rot. Bonds6

About 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole

3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole (PubChem CID 145178902) has the molecular formula C36H29NO2P2 and a molecular weight of 569.58 g/mol. Its IUPAC name is 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole.

Molecular Properties

Compound Name3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
PubChem CID145178902
Molecular FormulaC36H29NO2P2
Molecular Weight569.58 g/mol
Exact Mass569.17
IUPAC Name3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
SMILESO=P(C1=CCCC=C1)(c1ccccc1)c1ccc2[nH]c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1
InChIInChI=1S/C36H29NO2P2/c38-40(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)37-35)41(39,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-3,5-11,13-26,37H,4,12H2
InChIKeyATPUJCAKLYWNIP-UHFFFAOYSA-N
XLogP7.51
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[9H-carbazol-2-yl(phenyl)phosphoryl]-9H-carbazole
CID 175356190
1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene
CID 155112169
5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154932424
12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176323
1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene
CID 147580764
3-diphenylphosphorylphenanthrene
CID 170944174
2-[cyclohexa-1,3-dien-1-yl(phenyl)phosphoryl]-8-diphenylphosphoryldibenzothiophene
CID 142301618
1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene
CID 144803254
dichlorochromium;bis(diphenylphosphorylbenzene)
CID 23290734
7-[phenyl(spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phosphoryl]spiro[3,4-dihydrofluorene-9,9'-fluorene]
CID 129311396
6-chloro-3-cyclohexa-1,5-dien-1-yl-4-phenyl-1H-quinolin-2-one
CID 142993457
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole?
The IUPAC name of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole (CID 145178902) is 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole.
What is the SMILES notation for 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole?
The canonical SMILES for 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole is O=P(C1=CCCC=C1)(c1ccccc1)c1ccc2[nH]c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.
What is the InChIKey of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole?
The InChIKey is ATPUJCAKLYWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO2P2/c38-40(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)37-35)41(39,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-3,5-11,13-26,37H,4,12H2.
What are the key properties of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole?
3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole has a molecular weight of 569.58 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole is sourced from PubChem (CID 145178902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).