7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile

C38H29N2OP — CID 140877475

IUPAC7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(P(=O)(c3ccccc3)c3ccc4c(c3)C(C)(C)c3cc(C#N)ccc3-4)ccc1-2
InChIInChI=1S/C38H29N2OP/c1-37(2)33-19-24(23-39)11-15-29(33)31-17-13-27(21-35(31)37)42(41,26-9-7-6-8-10-26)28-14-18-32-30-16-12-25(40-5)20-34(30)38(3,4)36(32)22-28/h6-22H,1-4H3
InChIKeyKAZKXCITMBQPDA-UHFFFAOYSA-N
MW560.64 g/mol
LogP8.36
Rot. Bonds3

About 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile

7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 140877475) has the molecular formula C38H29N2OP and a molecular weight of 560.64 g/mol. Its IUPAC name is 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID140877475
Molecular FormulaC38H29N2OP
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC Name7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(P(=O)(c3ccccc3)c3ccc4c(c3)C(C)(C)c3cc(C#N)ccc3-4)ccc1-2
InChIInChI=1S/C38H29N2OP/c1-37(2)33-19-24(23-39)11-15-29(33)31-17-13-27(21-35(31)37)42(41,26-9-7-6-8-10-26)28-14-18-32-30-16-12-25(40-5)20-34(30)38(3,4)36(32)22-28/h6-22H,1-4H3
InChIKeyKAZKXCITMBQPDA-UHFFFAOYSA-N
XLogP8.36
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 58.36
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-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile
CID 140877500
20-diphenylphosphoryl-23,23-dimethylhexacyclo[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 138741697
3,6-bis(diphenylphosphoryl)-9,9-dimethylfluorene
CID 58758028
4-[30-(4-isocyano-2-methylphenyl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3-methylbenzonitrile
CID 140736040
4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
CID 140926370
7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 170276569
7,9,9-trimethylfluorene-2-carbonitrile
CID 129176208
3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
CID 58947599
9,9-dimethyl-7-[3-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-3-carbonitrile;7-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylfluorene-3-carbonitrile;2-[4-[3-(7-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4,6-dinaphthalen-2-ylpyrimidine
CID 163715726
4-[(9,9-dimethylfluoren-2-yl)-[7-[(E)-2-[4-[(E)-2-[7-(N-(9,9-dimethylfluoren-2-yl)-4-isocyanoanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]amino]benzonitrile
CID 59245949
6-[(7-cyano-9-phenylcarbazol-3-yl)-phenylphosphoryl]-9-phenylcarbazole-2-carbonitrile
CID 134602601
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748

Frequently Asked Questions

What is the IUPAC name of 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile (CID 140877475) is 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(P(=O)(c3ccccc3)c3ccc4c(c3)C(C)(C)c3cc(C#N)ccc3-4)ccc1-2.
What is the InChIKey of 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is KAZKXCITMBQPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N2OP/c1-37(2)33-19-24(23-39)11-15-29(33)31-17-13-27(21-35(31)37)42(41,26-9-7-6-8-10-26)28-14-18-32-30-16-12-25(40-5)20-34(30)38(3,4)36(32)22-28/h6-22H,1-4H3.
What are the key properties of 7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile?
7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 560.64 g/mol, XLogP of 8.36, 3 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-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 140877475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).