4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C63H34F6N4S — CID 137368950

IUPAC4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-c1ccccc1
InChIInChI=1S/C63H34F6N4S/c64-62(65,66)38-27-29-52-44(31-38)40-19-7-11-23-49(40)71(52)59-57(36-15-3-1-4-16-36)48(35-70)58(37-17-5-2-6-18-37)60(72-50-24-12-8-20-41(50)45-32-39(63(67,68)69)28-30-53(45)72)61(59)73-51-25-13-9-21-42(51)46-34-56-47(33-54(46)73)43-22-10-14-26-55(43)74-56/h1-34H
InChIKeyXWYVRELVQBGLTQ-UHFFFAOYSA-N
MW993.05 g/mol
LogP18.59
Rot. Bonds5

About 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137368950) has the molecular formula C63H34F6N4S and a molecular weight of 993.05 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID137368950
Molecular FormulaC63H34F6N4S
Molecular Weight993.05 g/mol
Exact Mass992.24
IUPAC Name4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-c1ccccc1
InChIInChI=1S/C63H34F6N4S/c64-62(65,66)38-27-29-52-44(31-38)40-19-7-11-23-49(40)71(52)59-57(36-15-3-1-4-16-36)48(35-70)58(37-17-5-2-6-18-37)60(72-50-24-12-8-20-41(50)45-32-39(63(67,68)69)28-30-53(45)72)61(59)73-51-25-13-9-21-42(51)46-34-56-47(33-54(46)73)43-22-10-14-26-55(43)74-56/h1-34H
InChIKeyXWYVRELVQBGLTQ-UHFFFAOYSA-N
XLogP18.59
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.05
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137368950) is 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-c1ccccc1.
What is the InChIKey of 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is XWYVRELVQBGLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34F6N4S/c64-62(65,66)38-27-29-52-44(31-38)40-19-7-11-23-49(40)71(52)59-57(36-15-3-1-4-16-36)48(35-70)58(37-17-5-2-6-18-37)60(72-50-24-12-8-20-41(50)45-32-39(63(67,68)69)28-30-53(45)72)61(59)73-51-25-13-9-21-42(51)46-34-56-47(33-54(46)73)43-22-10-14-26-55(43)74-56/h1-34H.
What are the key properties of 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 993.05 g/mol, XLogP of 18.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[3,2-b]carbazol-11-yl)-2,6-diphenyl-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137368950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).