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

C68H34F6N6S2 — CID 137369045

IUPAC3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C68H34F6N6S2/c69-67(70,71)36-25-27-42-38-13-1-7-19-51(38)77(55(42)33-36)65-61(79-53-21-9-3-15-40(53)46-29-31-48-44-17-5-11-23-57(44)81-63(48)59(46)79)50(35-75)62(66(76-65)78-52-20-8-2-14-39(52)43-28-26-37(34-56(43)78)68(72,73)74)80-54-22-10-4-16-41(54)47-30-32-49-45-18-6-12-24-58(45)82-64(49)60(47)80/h1-34H
InChIKeyLBCZDQCEHONJNR-UHFFFAOYSA-N
MW1113.18 g/mol
LogP20.12
Rot. Bonds4

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

3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137369045) has the molecular formula C68H34F6N6S2 and a molecular weight of 1113.18 g/mol. Its IUPAC name is 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137369045
Molecular FormulaC68H34F6N6S2
Molecular Weight1113.18 g/mol
Exact Mass1112.22
IUPAC Name3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C68H34F6N6S2/c69-67(70,71)36-25-27-42-38-13-1-7-19-51(38)77(55(42)33-36)65-61(79-53-21-9-3-15-40(53)46-29-31-48-44-17-5-11-23-57(44)81-63(48)59(46)79)50(35-75)62(66(76-65)78-52-20-8-2-14-39(52)43-28-26-37(34-56(43)78)68(72,73)74)80-54-22-10-4-16-41(54)47-30-32-49-45-18-6-12-24-58(45)82-64(49)60(47)80/h1-34H
InChIKeyLBCZDQCEHONJNR-UHFFFAOYSA-N
XLogP20.12
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.18
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137369045) is 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is LBCZDQCEHONJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34F6N6S2/c69-67(70,71)36-25-27-42-38-13-1-7-19-51(38)77(55(42)33-36)65-61(79-53-21-9-3-15-40(53)46-29-31-48-44-17-5-11-23-57(44)81-63(48)59(46)79)50(35-75)62(66(76-65)78-52-20-8-2-14-39(52)43-28-26-37(34-56(43)78)68(72,73)74)80-54-22-10-4-16-41(54)47-30-32-49-45-18-6-12-24-58(45)82-64(49)60(47)80/h1-34H.
What are the key properties of 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1113.18 g/mol, XLogP of 20.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137369045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).