2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile

C68H38F2N6 — CID 59357938

IUPAC2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(N(c2cc(-c3ccccc3C#N)cc(-c3ccccc3C#N)c2F)c2ccc3ccc4c(N(c5cc(-c6ccccc6[N+]#[C-])cc(-c6ccccc6C#N)c5F)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C68H38F2N6/c1-74-60-27-15-14-26-55(60)49-37-59(54-25-13-10-18-47(54)42-73)68(70)64(39-49)76(51-21-6-3-7-22-51)62-35-31-44-28-32-56-61(34-30-43-29-33-57(62)66(44)65(43)56)75(50-19-4-2-5-20-50)63-38-48(52-23-11-8-16-45(52)40-71)36-58(67(63)69)53-24-12-9-17-46(53)41-72/h2-39H/i2D,3D,4D,5D,6D,7D,19D,20D,21D,22D
InChIKeyCOKSQATYSUWKTA-QMLSUGNNSA-N
MW987.15 g/mol
LogP18.64
Rot. Bonds10

About 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile

2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile (PubChem CID 59357938) has the molecular formula C68H38F2N6 and a molecular weight of 987.15 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile
PubChem CID59357938
Molecular FormulaC68H38F2N6
Molecular Weight987.15 g/mol
Exact Mass986.38
IUPAC Name2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(N(c2cc(-c3ccccc3C#N)cc(-c3ccccc3C#N)c2F)c2ccc3ccc4c(N(c5cc(-c6ccccc6[N+]#[C-])cc(-c6ccccc6C#N)c5F)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C68H38F2N6/c1-74-60-27-15-14-26-55(60)49-37-59(54-25-13-10-18-47(54)42-73)68(70)64(39-49)76(51-21-6-3-7-22-51)62-35-31-44-28-32-56-61(34-30-43-29-33-57(62)66(44)65(43)56)75(50-19-4-2-5-20-50)63-38-48(52-23-11-8-16-45(52)40-71)36-58(67(63)69)53-24-12-9-17-46(53)41-72/h2-39H/i2D,3D,4D,5D,6D,7D,19D,20D,21D,22D
InChIKeyCOKSQATYSUWKTA-QMLSUGNNSA-N
XLogP18.64
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.15
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile with MolForge

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Related Compounds

2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile
CID 59357904
2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile
CID 59357710
1-N,6-N-bis[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59357813
1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59357978
3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile
CID 59357793
2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099452
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59358131
2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 123596367
2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile
CID 168795564
2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile
CID 164841267
1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59222089
1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59358108

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile (CID 59357938) is 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile is [2H]c1c([2H])c([2H])c(N(c2cc(-c3ccccc3C#N)cc(-c3ccccc3C#N)c2F)c2ccc3ccc4c(N(c5cc(-c6ccccc6[N+]#[C-])cc(-c6ccccc6C#N)c5F)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile?
The InChIKey is COKSQATYSUWKTA-QMLSUGNNSA-N. The full InChI is InChI=1S/C68H38F2N6/c1-74-60-27-15-14-26-55(60)49-37-59(54-25-13-10-18-47(54)42-73)68(70)64(39-49)76(51-21-6-3-7-22-51)62-35-31-44-28-32-56-61(34-30-43-29-33-57(62)66(44)65(43)56)75(50-19-4-2-5-20-50)63-38-48(52-23-11-8-16-45(52)40-71)36-58(67(63)69)53-24-12-9-17-46(53)41-72/h2-39H/i2D,3D,4D,5D,6D,7D,19D,20D,21D,22D.
What are the key properties of 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile?
2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile has a molecular weight of 987.15 g/mol, XLogP of 18.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-5-(N-[6-[3-(2-cyanophenyl)-2-fluoro-5-(2-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-4-fluorophenyl]benzonitrile is sourced from PubChem (CID 59357938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).