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

C70H34F6N6S2 — CID 137369142

IUPAC2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C70H34F6N6S2/c71-69(72,73)37-25-31-57-49(33-37)41-15-3-7-19-53(41)79(57)61-51(35-77)63(81-55-21-9-1-13-39(55)45-27-29-47-43-17-5-11-23-59(43)83-67(47)65(45)81)64(52(36-78)62(61)80-54-20-8-4-16-42(54)50-34-38(70(74,75)76)26-32-58(50)80)82-56-22-10-2-14-40(56)46-28-30-48-44-18-6-12-24-60(44)84-68(48)66(46)82/h1-34H
InChIKeyLBAAFVICOKPWMG-UHFFFAOYSA-N
MW1137.21 g/mol
LogP20.59
Rot. Bonds4

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

2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile (PubChem CID 137369142) has the molecular formula C70H34F6N6S2 and a molecular weight of 1137.21 g/mol. Its IUPAC name is 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
PubChem CID137369142
Molecular FormulaC70H34F6N6S2
Molecular Weight1137.21 g/mol
Exact Mass1136.22
IUPAC Name2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C70H34F6N6S2/c71-69(72,73)37-25-31-57-49(33-37)41-15-3-7-19-53(41)79(57)61-51(35-77)63(81-55-21-9-1-13-39(55)45-27-29-47-43-17-5-11-23-59(43)83-67(47)65(45)81)64(52(36-78)62(61)80-54-20-8-4-16-42(54)50-34-38(70(74,75)76)26-32-58(50)80)82-56-22-10-2-14-40(56)46-28-30-48-44-18-6-12-24-60(44)84-68(48)66(46)82/h1-34H
InChIKeyLBAAFVICOKPWMG-UHFFFAOYSA-N
XLogP20.59
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.21
LogP ≤ 520.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile (CID 137369142) is 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The InChIKey is LBAAFVICOKPWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H34F6N6S2/c71-69(72,73)37-25-31-57-49(33-37)41-15-3-7-19-53(41)79(57)61-51(35-77)63(81-55-21-9-1-13-39(55)45-27-29-47-43-17-5-11-23-59(43)83-67(47)65(45)81)64(52(36-78)62(61)80-54-20-8-4-16-42(54)50-34-38(70(74,75)76)26-32-58(50)80)82-56-22-10-2-14-40(56)46-28-30-48-44-18-6-12-24-60(44)84-68(48)66(46)82/h1-34H.
What are the key properties of 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile has a molecular weight of 1137.21 g/mol, XLogP of 20.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 137369142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).