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

C64H34F6N6 — CID 137369012

IUPAC2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3cc4ccccc4cc32)c1-n1c2ccccc2c2cc3ccccc3cc21
InChIInChI=1S/C64H34F6N6/c65-63(66,67)40-25-27-46-42-17-5-9-21-51(42)74(57(46)33-40)60-50(35-71)59(73-52-22-10-7-19-44(52)48-29-36-13-1-3-15-38(36)31-55(48)73)61(75-54-24-12-8-20-45(54)49-30-37-14-2-4-16-39(37)32-56(49)75)72-62(60)76-53-23-11-6-18-43(53)47-28-26-41(34-58(47)76)64(68,69)70/h1-34H
InChIKeyHQTXBYKJQJLOMV-UHFFFAOYSA-N
MW1001.01 g/mol
LogP17.69
Rot. Bonds4

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

2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137369012) has the molecular formula C64H34F6N6 and a molecular weight of 1001.01 g/mol. Its IUPAC name is 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137369012
Molecular FormulaC64H34F6N6
Molecular Weight1001.01 g/mol
Exact Mass1000.27
IUPAC Name2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3cc4ccccc4cc32)c1-n1c2ccccc2c2cc3ccccc3cc21
InChIInChI=1S/C64H34F6N6/c65-63(66,67)40-25-27-46-42-17-5-9-21-51(42)74(57(46)33-40)60-50(35-71)59(73-52-22-10-7-19-44(52)48-29-36-13-1-3-15-38(36)31-55(48)73)61(75-54-24-12-8-20-45(54)49-30-37-14-2-4-16-39(37)32-56(49)75)72-62(60)76-53-23-11-6-18-43(53)47-28-26-41(34-58(47)76)64(68,69)70/h1-34H
InChIKeyHQTXBYKJQJLOMV-UHFFFAOYSA-N
XLogP17.69
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.01
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368747
2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368911
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
2,4,6-tri(carbazol-9-yl)pyridine-3,5-dicarbonitrile
CID 149222859
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137368865
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile
CID 146532461
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
2,6-bis(9-phenylcarbazol-4-yl)-3,5-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368855
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137369012) is 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is N#Cc1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)nc(-n2c3ccccc3c3cc4ccccc4cc32)c1-n1c2ccccc2c2cc3ccccc3cc21.
What is the InChIKey of 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is HQTXBYKJQJLOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34F6N6/c65-63(66,67)40-25-27-46-42-17-5-9-21-51(42)74(57(46)33-40)60-50(35-71)59(73-52-22-10-7-19-44(52)48-29-36-13-1-3-15-38(36)31-55(48)73)61(75-54-24-12-8-20-45(54)49-30-37-14-2-4-16-39(37)32-56(49)75)72-62(60)76-53-23-11-6-18-43(53)47-28-26-41(34-58(47)76)64(68,69)70/h1-34H.
What are the key properties of 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 1001.01 g/mol, XLogP of 17.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137369012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).