9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile

C44H27N3S — CID 167057857

IUPAC9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile
SMILESCc1cccc(-c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2ccccc2)c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C44H27N3S/c1-27-11-9-16-31(42(27)47-37-19-7-5-14-30(37)36-25-28(26-45)21-23-39(36)47)32-17-10-18-33-34-22-24-40-41(44(34)48-43(32)33)35-15-6-8-20-38(35)46(40)29-12-3-2-4-13-29/h2-25H,1H3
InChIKeyBWYQANAPQCGURY-UHFFFAOYSA-N
MW629.79 g/mol
LogP12.10
Rot. Bonds3

About 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile

9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 167057857) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile
PubChem CID167057857
Molecular FormulaC44H27N3S
Molecular Weight629.79 g/mol
Exact Mass629.19
IUPAC Name9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile
SMILESCc1cccc(-c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2ccccc2)c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C44H27N3S/c1-27-11-9-16-31(42(27)47-37-19-7-5-14-30(37)36-25-28(26-45)21-23-39(36)47)32-17-10-18-33-34-22-24-40-41(44(34)48-43(32)33)35-15-6-8-20-38(35)46(40)29-12-3-2-4-13-29/h2-25H,1H3
InChIKeyBWYQANAPQCGURY-UHFFFAOYSA-N
XLogP12.10
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140823105
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
6,24-bis(9-phenylcarbazol-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736429
3-methyl-4-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 122418166
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
6-(4-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180291
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736430
6-(24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,2,4-tricarbonitrile
CID 167303758
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[2,3-g]carbazole-3-carbonitrile
CID 134598027

Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile (CID 167057857) is 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile is Cc1cccc(-c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2ccccc2)c1-n1c2ccccc2c2cc(C#N)ccc21.
What is the InChIKey of 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is BWYQANAPQCGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-27-11-9-16-31(42(27)47-37-19-7-5-14-30(37)36-25-28(26-45)21-23-39(36)47)32-17-10-18-33-34-22-24-40-41(44(34)48-43(32)33)35-15-6-8-20-38(35)46(40)29-12-3-2-4-13-29/h2-25H,1H3.
What are the key properties of 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile?
9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 629.79 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167057857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).