4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile

C74H48N6S2 — CID 139550251

IUPAC4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(c1c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1C#N)n1c2ccccc2c2ccccc21
InChIInChI=1S/C74H48N6S2/c1-73(2,79-57-31-15-5-21-43(57)44-22-6-16-32-58(44)79)67-53(41-75)69(77-55-29-13-9-27-51(55)65-61(77)39-37-49-47-25-11-19-35-63(47)81-71(49)65)68(74(3,4)80-59-33-17-7-23-45(59)46-24-8-18-34-60(46)80)70(54(67)42-76)78-56-30-14-10-28-52(56)66-62(78)40-38-50-48-26-12-20-36-64(48)82-72(50)66/h5-40H,1-4H3
InChIKeyILSSDPJJHAIOIS-UHFFFAOYSA-N
MW1085.37 g/mol
LogP20.14
Rot. Bonds6

About 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile

4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 139550251) has the molecular formula C74H48N6S2 and a molecular weight of 1085.37 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
PubChem CID139550251
Molecular FormulaC74H48N6S2
Molecular Weight1085.37 g/mol
Exact Mass1084.34
IUPAC Name4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(c1c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1C#N)n1c2ccccc2c2ccccc21
InChIInChI=1S/C74H48N6S2/c1-73(2,79-57-31-15-5-21-43(57)44-22-6-16-32-58(44)79)67-53(41-75)69(77-55-29-13-9-27-51(55)65-61(77)39-37-49-47-25-11-19-35-63(47)81-71(49)65)68(74(3,4)80-59-33-17-7-23-45(59)46-24-8-18-34-60(46)80)70(54(67)42-76)78-56-30-14-10-28-52(56)66-62(78)40-38-50-48-26-12-20-36-64(48)82-72(50)66/h5-40H,1-4H3
InChIKeyILSSDPJJHAIOIS-UHFFFAOYSA-N
XLogP20.14
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.37
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139552775
5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139553629
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
CID 147763255
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile;3,4,5-tri(carbazol-9-yl)-2-isocyano-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 163867345
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile
CID 129300037
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
CID 163512042
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170001442
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,4-dicarbonitrile
CID 166057067

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile (CID 139550251) is 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile is CC(C)(c1c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1C#N)n1c2ccccc2c2ccccc21.
What is the InChIKey of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is ILSSDPJJHAIOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48N6S2/c1-73(2,79-57-31-15-5-21-43(57)44-22-6-16-32-58(44)79)67-53(41-75)69(77-55-29-13-9-27-51(55)65-61(77)39-37-49-47-25-11-19-35-63(47)81-71(49)65)68(74(3,4)80-59-33-17-7-23-45(59)46-24-8-18-34-60(46)80)70(54(67)42-76)78-56-30-14-10-28-52(56)66-62(78)40-38-50-48-26-12-20-36-64(48)82-72(50)66/h5-40H,1-4H3.
What are the key properties of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile?
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1085.37 g/mol, XLogP of 20.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139550251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).