4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile

C70H46N6S — CID 139368613

IUPAC4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccc(C)cc54)c(-n4c5ccccc5c5ccc(C)cc54)c(-c4ccc5c(c4)sc4cccnc45)c3-n3c4ccccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C70H46N6S/c1-40-23-28-49-45-14-5-9-18-55(45)73(59(49)34-40)67-54(39-71)68(74-56-19-10-6-15-46(56)50-29-24-41(2)35-60(50)74)70(76-58-21-12-8-17-48(58)52-31-26-43(4)37-62(52)76)65(44-27-32-53-64(38-44)77-63-22-13-33-72-66(53)63)69(67)75-57-20-11-7-16-47(57)51-30-25-42(3)36-61(51)75/h5-38H,1-4H3
InChIKeyIPIUNLAARQDVNY-UHFFFAOYSA-N
MW1003.25 g/mol
LogP18.61
Rot. Bonds5

About 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile

4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile (PubChem CID 139368613) has the molecular formula C70H46N6S and a molecular weight of 1003.25 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
PubChem CID139368613
Molecular FormulaC70H46N6S
Molecular Weight1003.25 g/mol
Exact Mass1002.35
IUPAC Name4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccc(C)cc54)c(-n4c5ccccc5c5ccc(C)cc54)c(-c4ccc5c(c4)sc4cccnc45)c3-n3c4ccccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C70H46N6S/c1-40-23-28-49-45-14-5-9-18-55(45)73(59(49)34-40)67-54(39-71)68(74-56-19-10-6-15-46(56)50-29-24-41(2)35-60(50)74)70(76-58-21-12-8-17-48(58)52-31-26-43(4)37-62(52)76)65(44-27-32-53-64(38-44)77-63-22-13-33-72-66(53)63)69(67)75-57-20-11-7-16-47(57)51-30-25-42(3)36-61(51)75/h5-38H,1-4H3
InChIKeyIPIUNLAARQDVNY-UHFFFAOYSA-N
XLogP18.61
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.25
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368533
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536
4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
CID 139368589
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile (CID 139368613) is 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccc(C)cc54)c(-n4c5ccccc5c5ccc(C)cc54)c(-c4ccc5c(c4)sc4cccnc45)c3-n3c4ccccc4c4ccc(C)cc43)c2c1.
What is the InChIKey of 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
The InChIKey is IPIUNLAARQDVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6S/c1-40-23-28-49-45-14-5-9-18-55(45)73(59(49)34-40)67-54(39-71)68(74-56-19-10-6-15-46(56)50-29-24-41(2)35-60(50)74)70(76-58-21-12-8-17-48(58)52-31-26-43(4)37-62(52)76)65(44-27-32-53-64(38-44)77-63-22-13-33-72-66(53)63)69(67)75-57-20-11-7-16-47(57)51-30-25-42(3)36-61(51)75/h5-38H,1-4H3.
What are the key properties of 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile has a molecular weight of 1003.25 g/mol, XLogP of 18.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).