2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C75H39F6N5S2 — CID 137369038

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C75H39F6N5S2/c76-74(77,78)42-30-36-61-54(38-42)46-20-6-10-24-57(46)83(61)70-65(41-16-2-1-3-17-41)71(84-58-25-11-7-21-47(58)55-39-43(75(79,80)81)31-37-62(55)84)67(86-60-27-13-5-19-45(60)51-33-35-53-49-23-9-15-29-64(49)88-73(53)69(51)86)56(40-82)66(70)85-59-26-12-4-18-44(59)50-32-34-52-48-22-8-14-28-63(48)87-72(52)68(50)85/h1-39H
InChIKeyIUOHJQGYSHKOHR-UHFFFAOYSA-N
MW1188.29 g/mol
LogP22.39
Rot. Bonds5

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137369038) has the molecular formula C75H39F6N5S2 and a molecular weight of 1188.29 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID137369038
Molecular FormulaC75H39F6N5S2
Molecular Weight1188.29 g/mol
Exact Mass1187.26
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C75H39F6N5S2/c76-74(77,78)42-30-36-61-54(38-42)46-20-6-10-24-57(46)83(61)70-65(41-16-2-1-3-17-41)71(84-58-25-11-7-21-47(58)55-39-43(75(79,80)81)31-37-62(55)84)67(86-60-27-13-5-19-45(60)51-33-35-53-49-23-9-15-29-64(49)88-73(53)69(51)86)56(40-82)66(70)85-59-26-12-4-18-44(59)50-32-34-52-48-22-8-14-28-63(48)87-72(52)68(50)85/h1-39H
InChIKeyIUOHJQGYSHKOHR-UHFFFAOYSA-N
XLogP22.39
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.29
LogP ≤ 522.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137369038) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is IUOHJQGYSHKOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H39F6N5S2/c76-74(77,78)42-30-36-61-54(38-42)46-20-6-10-24-57(46)83(61)70-65(41-16-2-1-3-17-41)71(84-58-25-11-7-21-47(58)55-39-43(75(79,80)81)31-37-62(55)84)67(86-60-27-13-5-19-45(60)51-33-35-53-49-23-9-15-29-64(49)88-73(53)69(51)86)56(40-82)66(70)85-59-26-12-4-18-44(59)50-32-34-52-48-22-8-14-28-63(48)87-72(52)68(50)85/h1-39H.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1188.29 g/mol, XLogP of 22.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-phenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137369038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).