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

C70H32F12N6S2 — CID 137369377

IUPAC2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)nc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C70H32F12N6S2/c71-67(72,73)34-17-21-53-42(25-34)43-26-35(68(74,75)76)18-22-54(43)85(53)63-50(33-83)64(86-55-23-19-36(69(77,78)79)27-44(55)45-28-37(70(80,81)82)20-24-56(45)86)66(88-52-14-6-2-10-39(52)47-32-62-49(30-58(47)88)41-12-4-8-16-60(41)90-62)84-65(63)87-51-13-5-1-9-38(51)46-31-61-48(29-57(46)87)40-11-3-7-15-59(40)89-61/h1-32H
InChIKeyPYKDSNMCHNEEAG-UHFFFAOYSA-N
MW1249.18 g/mol
LogP22.15
Rot. Bonds4

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

2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137369377) has the molecular formula C70H32F12N6S2 and a molecular weight of 1249.18 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137369377
Molecular FormulaC70H32F12N6S2
Molecular Weight1249.18 g/mol
Exact Mass1248.19
IUPAC Name2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)nc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C70H32F12N6S2/c71-67(72,73)34-17-21-53-42(25-34)43-26-35(68(74,75)76)18-22-54(43)85(53)63-50(33-83)64(86-55-23-19-36(69(77,78)79)27-44(55)45-28-37(70(80,81)82)20-24-56(45)86)66(88-52-14-6-2-10-39(52)47-32-62-49(30-58(47)88)41-12-4-8-16-60(41)90-62)84-65(63)87-51-13-5-1-9-38(51)46-31-61-48(29-57(46)87)40-11-3-7-15-59(40)89-61/h1-32H
InChIKeyPYKDSNMCHNEEAG-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[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137369377) is 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)nc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is PYKDSNMCHNEEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H32F12N6S2/c71-67(72,73)34-17-21-53-42(25-34)43-26-35(68(74,75)76)18-22-54(43)85(53)63-50(33-83)64(86-55-23-19-36(69(77,78)79)27-44(55)45-28-37(70(80,81)82)20-24-56(45)86)66(88-52-14-6-2-10-39(52)47-32-62-49(30-58(47)88)41-12-4-8-16-60(41)90-62)84-65(63)87-51-13-5-1-9-38(51)46-31-61-48(29-57(46)87)40-11-3-7-15-59(40)89-61/h1-32H.
What are the key properties of 2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,5-bis[3,6-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[3,2-b]carbazol-11-yl)-3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137369377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).