3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile

C39H26N4S — CID 177251510

IUPAC3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2cnc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c2ccccc21
InChIInChI=1S/C39H26N4S/c1-39(2)29-13-5-8-16-33(29)42(34-17-9-6-14-30(34)39)24-21-35(31(22-40)41-23-24)43-32-15-7-3-11-25(32)27-19-20-28-26-12-4-10-18-36(26)44-38(28)37(27)43/h3-21,23H,1-2H3
InChIKeyVJVQQSXAIBHZQU-UHFFFAOYSA-N
MW582.73 g/mol
LogP10.53
Rot. Bonds2

About 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile

3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile (PubChem CID 177251510) has the molecular formula C39H26N4S and a molecular weight of 582.73 g/mol. Its IUPAC name is 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile
PubChem CID177251510
Molecular FormulaC39H26N4S
Molecular Weight582.73 g/mol
Exact Mass582.19
IUPAC Name3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2cnc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c2ccccc21
InChIInChI=1S/C39H26N4S/c1-39(2)29-13-5-8-16-33(29)42(34-17-9-6-14-30(34)39)24-21-35(31(22-40)41-23-24)43-32-15-7-3-11-25(32)27-19-20-28-26-12-4-10-18-36(26)44-38(28)37(27)43/h3-21,23H,1-2H3
InChIKeyVJVQQSXAIBHZQU-UHFFFAOYSA-N
XLogP10.53
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129175947
3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile
CID 146558410
10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine
CID 58609318
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
14-carbazol-9-yl-3-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-2-yl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
CID 90363355
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
CID 70936103
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
22,22-dimethyl-15-phenyl-3-pyridin-2-yl-24-thia-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),16,18,20-decaene
CID 118602624
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140251

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile (CID 177251510) is 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile is CC1(C)c2ccccc2N(c2cnc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c2ccccc21.
What is the InChIKey of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile?
The InChIKey is VJVQQSXAIBHZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4S/c1-39(2)29-13-5-8-16-33(29)42(34-17-9-6-14-30(34)39)24-21-35(31(22-40)41-23-24)43-32-15-7-3-11-25(32)27-19-20-28-26-12-4-10-18-36(26)44-38(28)37(27)43/h3-21,23H,1-2H3.
What are the key properties of 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile?
3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile has a molecular weight of 582.73 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 177251510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).