4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile

C44H24F2N4OS — CID 158703222

IUPAC4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2cccc(-n3c4ccc(C)cc4c4cc(OC)ccc43)c2)c(F)c(F)c1-c1cc2c3ccccc3n3c4sccc4c(c1)c23
InChIInChI=1S/C44H24F2N4OS/c1-23-11-13-36-30(17-23)31-21-27(51-3)12-14-37(31)49(36)26-8-6-7-24(18-26)38-34(22-47)42(48-2)39(41(46)40(38)45)25-19-32-28-9-4-5-10-35(28)50-43(32)33(20-25)29-15-16-52-44(29)50/h4-21H,1,3H3
InChIKeyKTOFJIDCVLKZEL-UHFFFAOYSA-N
MW694.77 g/mol
LogP12.35
Rot. Bonds4

About 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile

4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile (PubChem CID 158703222) has the molecular formula C44H24F2N4OS and a molecular weight of 694.77 g/mol. Its IUPAC name is 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile
PubChem CID158703222
Molecular FormulaC44H24F2N4OS
Molecular Weight694.77 g/mol
Exact Mass694.16
IUPAC Name4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2cccc(-n3c4ccc(C)cc4c4cc(OC)ccc43)c2)c(F)c(F)c1-c1cc2c3ccccc3n3c4sccc4c(c1)c23
InChIInChI=1S/C44H24F2N4OS/c1-23-11-13-36-30(17-23)31-21-27(51-3)12-14-37(31)49(36)26-8-6-7-24(18-26)38-34(22-47)42(48-2)39(41(46)40(38)45)25-19-32-28-9-4-5-10-35(28)50-43(32)33(20-25)29-15-16-52-44(29)50/h4-21H,1,3H3
InChIKeyKTOFJIDCVLKZEL-UHFFFAOYSA-N
XLogP12.35
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile with MolForge

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Related Compounds

N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine
CID 90194074
3-[3-(3,6-Dimethoxycarbazol-9-yl)phenyl]-4,5-difluoro-6-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzene-1,2-dicarbonitrile
CID 138690732
4-Carbazol-9-yl-3-(dimethylamino)-5-phenylbenzonitrile;4-carbazol-9-yl-3,5-dithiophen-2-ylbenzonitrile;bis(4-carbazol-9-yl-3-methylbenzonitrile);bis(4-carbazol-9-yl-3-methyl-5-phenylbenzonitrile);4-carbazol-9-yl-3-phenyl-5-thiophen-2-ylbenzonitrile;bis(3-methoxy-6-methyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole)
CID 158112651
Bis(3,6-ditert-butyl-9-[2-methyl-6-phenyl-4-(trifluoromethyl)phenyl]carbazole);3,6-ditert-butyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole;3,6-ditert-butyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole;3-methoxy-6-methyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
CID 158304994
3-[9-Dibenzothiophen-2-yl-6-(2,4,6-trimethylphenyl)carbazol-3-yl]oxy-9-phenyl-6-(2,4,6-trimethylphenyl)carbazole
CID 71232546
3-[9-Dibenzothiophen-2-yl-6-(2,4-dimethylphenyl)carbazol-3-yl]oxy-9-phenyl-6-(2,4,6-trimethylphenyl)carbazole
CID 71248592
4-(3,6-Dimethoxycarbazol-9-yl)-3-thiophen-2-ylbenzonitrile
CID 124174050
4-(3-Methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile
CID 135209430
4-(3-Methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile
CID 135209432
2-(3,6-Dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
CID 138690722
3-(4-Phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
CID 138690736
CID 158703221
CID 158703221

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile?
The IUPAC name of 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile (CID 158703222) is 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile.
What is the SMILES notation for 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile?
The canonical SMILES for 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile is [C-]#[N+]c1c(C#N)c(-c2cccc(-n3c4ccc(C)cc4c4cc(OC)ccc43)c2)c(F)c(F)c1-c1cc2c3ccccc3n3c4sccc4c(c1)c23.
What is the InChIKey of 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile?
The InChIKey is KTOFJIDCVLKZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F2N4OS/c1-23-11-13-36-30(17-23)31-21-27(51-3)12-14-37(31)49(36)26-8-6-7-24(18-26)38-34(22-47)42(48-2)39(41(46)40(38)45)25-19-32-28-9-4-5-10-35(28)50-43(32)33(20-25)29-15-16-52-44(29)50/h4-21H,1,3H3.
What are the key properties of 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile?
4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile has a molecular weight of 694.77 g/mol, XLogP of 12.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile is sourced from PubChem (CID 158703222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).