3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene

C38H31OP — CID 130263902

IUPAC3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene
SMILES[2H]C([2H])([2H])C1(C)c2ccccc2-c2c(C)cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3cccc1c23
InChIInChI=1S/C38H31OP/c1-26-25-33(31-18-12-20-35-37(31)36(26)32-17-10-11-19-34(32)38(35,2)3)27-21-23-30(24-22-27)40(39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-25H,1-3H3/i2D3
InChIKeyUTLSTLVJADJQBO-BMSJAHLVSA-N
MW537.66 g/mol
LogP8.76
Rot. Bonds5

About 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene

3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene (PubChem CID 130263902) has the molecular formula C38H31OP and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene.

Molecular Properties

Compound Name3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene
PubChem CID130263902
Molecular FormulaC38H31OP
Molecular Weight537.66 g/mol
Exact Mass537.23
IUPAC Name3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene
SMILES[2H]C([2H])([2H])C1(C)c2ccccc2-c2c(C)cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3cccc1c23
InChIInChI=1S/C38H31OP/c1-26-25-33(31-18-12-20-35-37(31)36(26)32-17-10-11-19-34(32)38(35,2)3)27-21-23-30(24-22-27)40(39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-25H,1-3H3/i2D3
InChIKeyUTLSTLVJADJQBO-BMSJAHLVSA-N
XLogP8.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(3-diphenylphosphorylphenyl)-14,14-dimethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 130264661
8'-[4-(4-diphenylphosphorylphenyl)phenyl]-3-methylspiro[indene-1,14'-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene]
CID 130265459
2'-diphenylphosphoryl-4'-methyl-9,9'-spirobi[fluorene]
CID 123272596
3,6-bis(diphenylphosphoryl)-9,9-dimethylfluorene
CID 58758028
20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 138742039
2-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine;2-[4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 158755983
N-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164929419
14,14-dimethyl-8-naphthalen-2-ylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 140800333
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
CID 176589935
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
CID 156675142
2-(9,9-dimethylfluoren-4-yl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline
CID 170135025

Frequently Asked Questions

What is the IUPAC name of 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene?
The IUPAC name of 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene (CID 130263902) is 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene.
What is the SMILES notation for 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene?
The canonical SMILES for 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene is [2H]C([2H])([2H])C1(C)c2ccccc2-c2c(C)cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3cccc1c23.
What is the InChIKey of 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene?
The InChIKey is UTLSTLVJADJQBO-BMSJAHLVSA-N. The full InChI is InChI=1S/C38H31OP/c1-26-25-33(31-18-12-20-35-37(31)36(26)32-17-10-11-19-34(32)38(35,2)3)27-21-23-30(24-22-27)40(39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-25H,1-3H3/i2D3.
What are the key properties of 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene?
3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene has a molecular weight of 537.66 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene is sourced from PubChem (CID 130263902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).