7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile

C58H37N2OP — CID 140877500

IUPAC7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(P(=O)(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C#N)ccc3-4)ccc1-2
InChIInChI=1S/C58H37N2OP/c1-60-45-28-32-50-52-34-30-48(38-56(52)58(54(50)36-45,43-21-11-4-12-22-43)44-23-13-5-14-24-44)62(61,46-25-15-6-16-26-46)47-29-33-51-49-31-27-40(39-59)35-53(49)57(55(51)37-47,41-17-7-2-8-18-41)42-19-9-3-10-20-42/h2-38H
InChIKeyYLAPXJFFAHOTAI-UHFFFAOYSA-N
MW808.92 g/mol
LogP12.47
Rot. Bonds7

About 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile

7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile (PubChem CID 140877500) has the molecular formula C58H37N2OP and a molecular weight of 808.92 g/mol. Its IUPAC name is 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile
PubChem CID140877500
Molecular FormulaC58H37N2OP
Molecular Weight808.92 g/mol
Exact Mass808.26
IUPAC Name7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(P(=O)(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C#N)ccc3-4)ccc1-2
InChIInChI=1S/C58H37N2OP/c1-60-45-28-32-50-52-34-30-48(38-56(52)58(54(50)36-45,43-21-11-4-12-22-43)44-23-13-5-14-24-44)62(61,46-25-15-6-16-26-46)47-29-33-51-49-31-27-40(39-59)35-53(49)57(55(51)37-47,41-17-7-2-8-18-41)42-19-9-3-10-20-42/h2-38H
InChIKeyYLAPXJFFAHOTAI-UHFFFAOYSA-N
XLogP12.47
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.92
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile
CID 140877475
2-[7-(4-isocyano-2-pyridinyl)-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 140769533
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759
4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
CID 123836837
7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 163968251
3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
CID 58947599
3-fluoro-6-[(6-fluoro-9,9-diphenylfluoren-3-yl)-phenylphosphoryl]-9,9-diphenylfluorene
CID 134596158
4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 162776134
bis(9,9-diphenylfluoren-2-yl)-methylidene-phenyl-λ5-phosphane
CID 158054425
4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 162776284

Frequently Asked Questions

What is the IUPAC name of 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile?
The IUPAC name of 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile (CID 140877500) is 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile?
The canonical SMILES for 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile is [C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(P(=O)(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C#N)ccc3-4)ccc1-2.
What is the InChIKey of 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile?
The InChIKey is YLAPXJFFAHOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N2OP/c1-60-45-28-32-50-52-34-30-48(38-56(52)58(54(50)36-45,43-21-11-4-12-22-43)44-23-13-5-14-24-44)62(61,46-25-15-6-16-26-46)47-29-33-51-49-31-27-40(39-59)35-53(49)57(55(51)37-47,41-17-7-2-8-18-41)42-19-9-3-10-20-42/h2-38H.
What are the key properties of 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile?
7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile has a molecular weight of 808.92 g/mol, XLogP of 12.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile is sourced from PubChem (CID 140877500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).