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

C44H24F2N4O2S — CID 138690732

IUPAC3-[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
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cccc(-c2c(F)c(F)c(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c(C#N)c2C#N)c1
InChIInChI=1S/C44H24F2N4O2S/c1-51-26-10-12-37-30(19-26)31-20-27(52-2)11-13-38(31)49(37)25-7-5-6-23(16-25)39-34(21-47)35(22-48)40(42(46)41(39)45)24-17-32-28-8-3-4-9-36(28)50-43(32)33(18-24)29-14-15-53-44(29)50/h3-20H,1-2H3
InChIKeyHMBFNRWTBXRGQF-UHFFFAOYSA-N
MW710.77 g/mol
LogP11.37
Rot. Bonds5

About 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

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 (PubChem CID 138690732) has the molecular formula C44H24F2N4O2S and a molecular weight of 710.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID138690732
Molecular FormulaC44H24F2N4O2S
Molecular Weight710.77 g/mol
Exact Mass710.16
IUPAC Name3-[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
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cccc(-c2c(F)c(F)c(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c(C#N)c2C#N)c1
InChIInChI=1S/C44H24F2N4O2S/c1-51-26-10-12-37-30(19-26)31-20-27(52-2)11-13-38(31)49(37)25-7-5-6-23(16-25)39-34(21-47)35(22-48)40(42(46)41(39)45)24-17-32-28-8-3-4-9-36(28)50-43(32)33(18-24)29-14-15-53-44(29)50/h3-20H,1-2H3
InChIKeyHMBFNRWTBXRGQF-UHFFFAOYSA-N
XLogP11.37
TPSA75.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cccc(-c2c(F)c(F)c(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c(C#N)c2C#N)c1.
What is the InChIKey of 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?
The InChIKey is HMBFNRWTBXRGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F2N4O2S/c1-51-26-10-12-37-30(19-26)31-20-27(52-2)11-13-38(31)49(37)25-7-5-6-23(16-25)39-34(21-47)35(22-48)40(42(46)41(39)45)24-17-32-28-8-3-4-9-36(28)50-43(32)33(18-24)29-14-15-53-44(29)50/h3-20H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 710.77 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138690732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).