3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile

C49H21F4N3S2 — CID 154960012

IUPAC3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c2cc1c1c(F)c(F)c(F)c(F)c1c1ccc3c(c1)sc1ccc4c5ccccc5n2c4c13
InChIInChI=1S/C49H21F4N3S2/c50-44-40-23-13-14-30-39(20-23)58-38-18-16-28-26-8-2-5-11-33(26)56(49(28)42(30)38)35-21-31(43(40)45(51)47(53)46(44)52)24(22-54)19-34(35)55-32-10-4-1-7-25(32)27-15-17-37-41(48(27)55)29-9-3-6-12-36(29)57-37/h1-21H
InChIKeyYOJLSLBWQZJKSP-UHFFFAOYSA-N
MW791.85 g/mol
LogP14.81
Rot. Bonds1

About 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile

3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile (PubChem CID 154960012) has the molecular formula C49H21F4N3S2 and a molecular weight of 791.85 g/mol. Its IUPAC name is 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile.

Molecular Properties

Compound Name3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile
PubChem CID154960012
Molecular FormulaC49H21F4N3S2
Molecular Weight791.85 g/mol
Exact Mass791.11
IUPAC Name3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c2cc1c1c(F)c(F)c(F)c(F)c1c1ccc3c(c1)sc1ccc4c5ccccc5n2c4c13
InChIInChI=1S/C49H21F4N3S2/c50-44-40-23-13-14-30-39(20-23)58-38-18-16-28-26-8-2-5-11-33(26)56(49(28)42(30)38)35-21-31(43(40)45(51)47(53)46(44)52)24(22-54)19-34(35)55-32-10-4-1-7-25(32)27-15-17-37-41(48(27)55)29-9-3-6-12-36(29)57-37/h1-21H
InChIKeyYOJLSLBWQZJKSP-UHFFFAOYSA-N
XLogP14.81
TPSA33.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile with MolForge

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Related Compounds

3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 160830906
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
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140794297
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile?
The IUPAC name of 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile (CID 154960012) is 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile.
What is the SMILES notation for 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile?
The canonical SMILES for 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c2cc1c1c(F)c(F)c(F)c(F)c1c1ccc3c(c1)sc1ccc4c5ccccc5n2c4c13.
What is the InChIKey of 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile?
The InChIKey is YOJLSLBWQZJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H21F4N3S2/c50-44-40-23-13-14-30-39(20-23)58-38-18-16-28-26-8-2-5-11-33(26)56(49(28)42(30)38)35-21-31(43(40)45(51)47(53)46(44)52)24(22-54)19-34(35)55-32-10-4-1-7-25(32)27-15-17-37-41(48(27)55)29-9-3-6-12-36(29)57-37/h1-21H.
What are the key properties of 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile?
3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile has a molecular weight of 791.85 g/mol, XLogP of 14.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile is sourced from PubChem (CID 154960012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).