2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

C70H32F12N6S2 — CID 137369300

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C70H32F12N6S2/c71-67(72,73)34-17-21-40-41-22-18-35(68(74,75)76)30-54(41)85(53(40)29-34)61-50(33-83)62(86-55-31-36(69(77,78)79)19-23-42(55)43-24-20-37(32-56(43)86)70(80,81)82)66(88-52-14-6-2-10-39(52)47-26-28-49-45-12-4-8-16-58(45)90-64(49)60(47)88)84-65(61)87-51-13-5-1-9-38(51)46-25-27-48-44-11-3-7-15-57(44)89-63(48)59(46)87/h1-32H
InChIKeyKRYOJRATCLHPCQ-UHFFFAOYSA-N
MW1249.18 g/mol
LogP22.15
Rot. Bonds4

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137369300) has the molecular formula C70H32F12N6S2 and a molecular weight of 1249.18 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137369300
Molecular FormulaC70H32F12N6S2
Molecular Weight1249.18 g/mol
Exact Mass1248.19
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C70H32F12N6S2/c71-67(72,73)34-17-21-40-41-22-18-35(68(74,75)76)30-54(41)85(53(40)29-34)61-50(33-83)62(86-55-31-36(69(77,78)79)19-23-42(55)43-24-20-37(32-56(43)86)70(80,81)82)66(88-52-14-6-2-10-39(52)47-26-28-49-45-12-4-8-16-58(45)90-64(49)60(47)88)84-65(61)87-51-13-5-1-9-38(51)46-25-27-48-44-11-3-7-15-57(44)89-63(48)59(46)87/h1-32H
InChIKeyKRYOJRATCLHPCQ-UHFFFAOYSA-N
XLogP22.15
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.18
LogP ≤ 522.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137369300) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is KRYOJRATCLHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H32F12N6S2/c71-67(72,73)34-17-21-40-41-22-18-35(68(74,75)76)30-54(41)85(53(40)29-34)61-50(33-83)62(86-55-31-36(69(77,78)79)19-23-42(55)43-24-20-37(32-56(43)86)70(80,81)82)66(88-52-14-6-2-10-39(52)47-26-28-49-45-12-4-8-16-58(45)90-64(49)60(47)88)84-65(61)87-51-13-5-1-9-38(51)46-25-27-48-44-11-3-7-15-57(44)89-63(48)59(46)87/h1-32H.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1249.18 g/mol, XLogP of 22.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137369300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).