4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile

C52H34N3OP — CID 122435498

IUPAC4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
SMILESCP(=O)(c1ccccc1-c1cc(C#N)cc2c1-c1ccc(C#N)cc1C21c2ccccc2-c2ccccc21)c1ccccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H34N3OP/c1-57(56,50-27-15-13-25-48(50)55(37-16-4-2-5-17-37)38-18-6-3-7-19-38)49-26-14-10-22-41(49)43-30-36(34-54)32-47-51(43)42-29-28-35(33-53)31-46(42)52(47)44-23-11-8-20-39(44)40-21-9-12-24-45(40)52/h2-32H,1H3
InChIKeyPSOYUMBLGMOHLE-UHFFFAOYSA-N
MW747.84 g/mol
LogP11.85
Rot. Bonds6

About 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile

4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile (PubChem CID 122435498) has the molecular formula C52H34N3OP and a molecular weight of 747.84 g/mol. Its IUPAC name is 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile.

Molecular Properties

Compound Name4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
PubChem CID122435498
Molecular FormulaC52H34N3OP
Molecular Weight747.84 g/mol
Exact Mass747.24
IUPAC Name4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
SMILESCP(=O)(c1ccccc1-c1cc(C#N)cc2c1-c1ccc(C#N)cc1C21c2ccccc2-c2ccccc21)c1ccccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H34N3OP/c1-57(56,50-27-15-13-25-48(50)55(37-16-4-2-5-17-37)38-18-6-3-7-19-38)49-26-14-10-22-41(49)43-30-36(34-54)32-47-51(43)42-29-28-35(33-53)31-46(42)52(47)44-23-11-8-20-39(44)40-21-9-12-24-45(40)52/h2-32H,1H3
InChIKeyPSOYUMBLGMOHLE-UHFFFAOYSA-N
XLogP11.85
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 511.85
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

7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 155003667
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]benzene-1,3-diamine
CID 146601554
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 154935196
2'-bromo-9,9'-spirobi[fluorene]-2-carbonitrile
CID 118260232
4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile
CID 123451045
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
5-N,5-N,9-N,9-N-tetraphenylspiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
CID 59755274
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 126712541
N,2-diphenyl-N-[4-[4'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]phenyl]aniline
CID 140915383
3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile
CID 137494744
2-N',4-N'-diphenyl-2-N',4-N'-bis(2-phenylphenyl)-9,9'-spirobi[fluorene]-2',4'-diamine
CID 153313702
5-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-2-(9,9'-spirobi[fluorene]-4'-yl)aniline
CID 130325440

Frequently Asked Questions

What is the IUPAC name of 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
The IUPAC name of 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile (CID 122435498) is 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile.
What is the SMILES notation for 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
The canonical SMILES for 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile is CP(=O)(c1ccccc1-c1cc(C#N)cc2c1-c1ccc(C#N)cc1C21c2ccccc2-c2ccccc21)c1ccccc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
The InChIKey is PSOYUMBLGMOHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N3OP/c1-57(56,50-27-15-13-25-48(50)55(37-16-4-2-5-17-37)38-18-6-3-7-19-38)49-26-14-10-22-41(49)43-30-36(34-54)32-47-51(43)42-29-28-35(33-53)31-46(42)52(47)44-23-11-8-20-39(44)40-21-9-12-24-45(40)52/h2-32H,1H3.
What are the key properties of 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile has a molecular weight of 747.84 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile is sourced from PubChem (CID 122435498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).