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

C186H102N18S3 — CID 163867345

IUPAC2-([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
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/3C62H34N6S/c1-64-57-46(36-63)58(68-53-32-16-8-25-45(53)56-54(68)35-34-44-43-24-9-17-33-55(43)69-62(44)56)60(66-49-28-12-4-20-39(49)40-21-5-13-29-50(40)66)61(67-51-30-14-6-22-41(51)42-23-7-15-31-52(42)67)59(57)65-47-26-10-2-18-37(47)38-19-3-11-27-48(38)65;1-64-58-47(36-63)59(68-54-32-16-8-24-43(54)45-34-46-44-25-9-17-33-56(44)69-57(46)35-55(45)68)61(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)62(67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)60(58)65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65;1-64-58-45(36-63)59(68-52-32-16-8-24-43(52)56-53(68)34-35-55-57(56)44-25-9-17-33-54(44)69-55)61(66-48-28-12-4-20-39(48)40-21-5-13-29-49(40)66)62(67-50-30-14-6-22-41(50)42-23-7-15-31-51(42)67)60(58)65-46-26-10-2-18-37(46)38-19-3-11-27-47(38)65/h3*2-35H
InChIKeyPHTRKYQWSHJTRQ-UHFFFAOYSA-N
MW2685.19 g/mol
LogP50.60
Rot. Bonds12

About 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

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 (PubChem CID 163867345) has the molecular formula C186H102N18S3 and a molecular weight of 2685.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-([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
PubChem CID163867345
Molecular FormulaC186H102N18S3
Molecular Weight2685.19 g/mol
Exact Mass2682.77
IUPAC Name2-([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
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/3C62H34N6S/c1-64-57-46(36-63)58(68-53-32-16-8-25-45(53)56-54(68)35-34-44-43-24-9-17-33-55(43)69-62(44)56)60(66-49-28-12-4-20-39(49)40-21-5-13-29-50(40)66)61(67-51-30-14-6-22-41(51)42-23-7-15-31-52(42)67)59(57)65-47-26-10-2-18-37(47)38-19-3-11-27-48(38)65;1-64-58-47(36-63)59(68-54-32-16-8-24-43(54)45-34-46-44-25-9-17-33-56(44)69-57(46)35-55(45)68)61(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)62(67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)60(58)65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65;1-64-58-45(36-63)59(68-52-32-16-8-24-43(52)56-53(68)34-35-55-57(56)44-25-9-17-33-54(44)69-55)61(66-48-28-12-4-20-39(48)40-21-5-13-29-49(40)66)62(67-50-30-14-6-22-41(50)42-23-7-15-31-51(42)67)60(58)65-46-26-10-2-18-37(46)38-19-3-11-27-47(38)65/h3*2-35H
InChIKeyPHTRKYQWSHJTRQ-UHFFFAOYSA-N
XLogP50.60
TPSA143.61 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.19
LogP ≤ 550.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680165
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 158184322
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(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)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163547619
2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680260
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile;4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 157441006
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
2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680434
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 166567193
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
2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 163788156
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 158697678
2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is PHTRKYQWSHJTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C62H34N6S/c1-64-57-46(36-63)58(68-53-32-16-8-25-45(53)56-54(68)35-34-44-43-24-9-17-33-55(43)69-62(44)56)60(66-49-28-12-4-20-39(49)40-21-5-13-29-50(40)66)61(67-51-30-14-6-22-41(51)42-23-7-15-31-52(42)67)59(57)65-47-26-10-2-18-37(47)38-19-3-11-27-48(38)65;1-64-58-47(36-63)59(68-54-32-16-8-24-43(54)45-34-46-44-25-9-17-33-56(44)69-57(46)35-55(45)68)61(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)62(67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)60(58)65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65;1-64-58-45(36-63)59(68-52-32-16-8-24-43(52)56-53(68)34-35-55-57(56)44-25-9-17-33-54(44)69-55)61(66-48-28-12-4-20-39(48)40-21-5-13-29-49(40)66)62(67-50-30-14-6-22-41(50)42-23-7-15-31-51(42)67)60(58)65-46-26-10-2-18-37(46)38-19-3-11-27-47(38)65/h3*2-35H.
What are the key properties of 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?
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 has a molecular weight of 2685.19 g/mol, XLogP of 50.60, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163867345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).