2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile

C50H26N4S2 — CID 129300030

IUPAC2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-c1ccc(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C50H26N4S2/c51-27-30-18-17-29(26-44(30)54-41-14-6-2-12-39(41)48-43(54)24-22-37-35-10-4-8-16-46(35)56-50(37)48)33-20-19-32(25-31(33)28-52)53-40-13-5-1-11-38(40)47-42(53)23-21-36-34-9-3-7-15-45(34)55-49(36)47/h1-26H
InChIKeyCJDRGVZMBVGMJC-UHFFFAOYSA-N
MW746.92 g/mol
LogP14.03
Rot. Bonds3

About 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile (PubChem CID 129300030) has the molecular formula C50H26N4S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
PubChem CID129300030
Molecular FormulaC50H26N4S2
Molecular Weight746.92 g/mol
Exact Mass746.16
IUPAC Name2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-c1ccc(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C50H26N4S2/c51-27-30-18-17-29(26-44(30)54-41-14-6-2-12-39(41)48-43(54)24-22-37-35-10-4-8-16-46(35)56-50(37)48)33-20-19-32(25-31(33)28-52)53-40-13-5-1-11-38(40)47-42(53)23-21-36-34-9-3-7-15-45(34)55-49(36)47/h1-26H
InChIKeyCJDRGVZMBVGMJC-UHFFFAOYSA-N
XLogP14.03
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-5-carbazol-9-ylbenzonitrile;5-carbazol-9-yl-2-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]benzonitrile
CID 163732125
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664694
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664739
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
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-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-cyanophenyl)-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958199
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 174182748

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile?
The IUPAC name of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile (CID 129300030) is 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile?
The canonical SMILES for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-c1ccc(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.
What is the InChIKey of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile?
The InChIKey is CJDRGVZMBVGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4S2/c51-27-30-18-17-29(26-44(30)54-41-14-6-2-12-39(41)48-43(54)24-22-37-35-10-4-8-16-46(35)56-50(37)48)33-20-19-32(25-31(33)28-52)53-40-13-5-1-11-38(40)47-42(53)23-21-36-34-9-3-7-15-45(34)55-49(36)47/h1-26H.
What are the key properties of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile?
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile has a molecular weight of 746.92 g/mol, XLogP of 14.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile is sourced from PubChem (CID 129300030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).