4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C55H32N4S — CID 129300380

IUPAC4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1
InChIInChI=1S/C55H32N4S/c56-33-34-26-27-38(36-16-4-9-21-44(36)58-47-24-12-7-20-43(47)53-49(58)31-29-41-39-18-8-13-25-51(39)60-55(41)53)50(32-34)59-45-22-10-5-17-37(45)40-28-30-48-52(54(40)59)42-19-6-11-23-46(42)57(48)35-14-2-1-3-15-35/h1-32H
InChIKeyRMNKJYOEFDPHOQ-UHFFFAOYSA-N
MW780.96 g/mol
LogP14.88
Rot. Bonds4

About 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 129300380) has the molecular formula C55H32N4S and a molecular weight of 780.96 g/mol. Its IUPAC name is 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID129300380
Molecular FormulaC55H32N4S
Molecular Weight780.96 g/mol
Exact Mass780.23
IUPAC Name4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1
InChIInChI=1S/C55H32N4S/c56-33-34-26-27-38(36-16-4-9-21-44(36)58-47-24-12-7-20-43(47)53-49(58)31-29-41-39-18-8-13-25-51(39)60-55(41)53)50(32-34)59-45-22-10-5-17-37(45)40-28-30-48-52(54(40)59)42-19-6-11-23-46(42)57(48)35-14-2-1-3-15-35/h1-32H
InChIKeyRMNKJYOEFDPHOQ-UHFFFAOYSA-N
XLogP14.88
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.96
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
3-(2-carbazol-9-ylphenyl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 129291095
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291254
12-[2-[2-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzofuro[3,2-a]carbazole;5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;12-[2-(2-carbazol-9-ylphenyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 159617571
5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139339793
5-dibenzothiophen-4-yl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole
CID 168744298
4-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-3-phenylbenzonitrile
CID 146180146
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile
CID 142495082
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
4-carbazol-9-yl-3,5-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163573400
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile
CID 126596638
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989

Frequently Asked Questions

What is the IUPAC name of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 129300380) is 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is N#Cc1ccc(-c2ccccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1.
What is the InChIKey of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is RMNKJYOEFDPHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4S/c56-33-34-26-27-38(36-16-4-9-21-44(36)58-47-24-12-7-20-43(47)53-49(58)31-29-41-39-18-8-13-25-51(39)60-55(41)53)50(32-34)59-45-22-10-5-17-37(45)40-28-30-48-52(54(40)59)42-19-6-11-23-46(42)57(48)35-14-2-1-3-15-35/h1-32H.
What are the key properties of 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 780.96 g/mol, XLogP of 14.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 129300380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).