2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

C73H37F3N6S3 — CID 137369167

IUPAC2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C73H37F3N6S3/c74-73(75,76)39-29-30-59-47(31-39)40-15-3-10-24-57(40)81(59)71-69(79-55-22-8-1-16-41(55)48-35-66-51(32-60(48)79)44-19-5-12-26-63(44)83-66)54(38-77)70(80-56-23-9-2-17-42(56)49-36-67-52(33-61(49)80)45-20-6-13-27-64(45)84-67)72(78-71)82-58-25-11-4-18-43(58)50-37-68-53(34-62(50)82)46-21-7-14-28-65(46)85-68/h1-37H
InChIKeyUQLVTLSFJZQKLR-UHFFFAOYSA-N
MW1151.34 g/mol
LogP21.46
Rot. Bonds4

About 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137369167) has the molecular formula C73H37F3N6S3 and a molecular weight of 1151.34 g/mol. Its IUPAC name is 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137369167
Molecular FormulaC73H37F3N6S3
Molecular Weight1151.34 g/mol
Exact Mass1150.22
IUPAC Name2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C73H37F3N6S3/c74-73(75,76)39-29-30-59-47(31-39)40-15-3-10-24-57(40)81(59)71-69(79-55-22-8-1-16-41(55)48-35-66-51(32-60(48)79)44-19-5-12-26-63(44)83-66)54(38-77)70(80-56-23-9-2-17-42(56)49-36-67-52(33-61(49)80)45-20-6-13-27-64(45)84-67)72(78-71)82-58-25-11-4-18-43(58)50-37-68-53(34-62(50)82)46-21-7-14-28-65(46)85-68/h1-37H
InChIKeyUQLVTLSFJZQKLR-UHFFFAOYSA-N
XLogP21.46
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.34
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137369167) is 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)nc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is UQLVTLSFJZQKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H37F3N6S3/c74-73(75,76)39-29-30-59-47(31-39)40-15-3-10-24-57(40)81(59)71-69(79-55-22-8-1-16-41(55)48-35-66-51(32-60(48)79)44-19-5-12-26-63(44)83-66)54(38-77)70(80-56-23-9-2-17-42(56)49-36-67-52(33-61(49)80)45-20-6-13-27-64(45)84-67)72(78-71)82-58-25-11-4-18-43(58)50-37-68-53(34-62(50)82)46-21-7-14-28-65(46)85-68/h1-37H.
What are the key properties of 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1151.34 g/mol, XLogP of 21.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris([1]benzothiolo[3,2-b]carbazol-11-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137369167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).