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

C60H38F6N6 — CID 137368640

IUPAC2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C60H38F6N6/c1-32-13-19-49-40(25-32)41-26-33(2)14-20-50(41)70(49)56-46(31-67)55(69-47-11-7-5-9-38(47)44-29-36(59(61,62)63)17-23-51(44)69)57(71-48-12-8-6-10-39(48)45-30-37(60(64,65)66)18-24-54(45)71)68-58(56)72-52-21-15-34(3)27-42(52)43-28-35(4)16-22-53(43)72/h5-30H,1-4H3
InChIKeyVXOARYMUWQRMNZ-UHFFFAOYSA-N
MW956.99 g/mol
LogP16.61
Rot. Bonds4

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

2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 137368640) has the molecular formula C60H38F6N6 and a molecular weight of 956.99 g/mol. Its IUPAC name is 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID137368640
Molecular FormulaC60H38F6N6
Molecular Weight956.99 g/mol
Exact Mass956.31
IUPAC Name2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C60H38F6N6/c1-32-13-19-49-40(25-32)41-26-33(2)14-20-50(41)70(49)56-46(31-67)55(69-47-11-7-5-9-38(47)44-29-36(59(61,62)63)17-23-51(44)69)57(71-48-12-8-6-10-39(48)45-30-37(60(64,65)66)18-24-54(45)71)68-58(56)72-52-21-15-34(3)27-42(52)43-28-35(4)16-22-53(43)72/h5-30H,1-4H3
InChIKeyVXOARYMUWQRMNZ-UHFFFAOYSA-N
XLogP16.61
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.99
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 137368640) is 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C#N)c1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is VXOARYMUWQRMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38F6N6/c1-32-13-19-49-40(25-32)41-26-33(2)14-20-50(41)70(49)56-46(31-67)55(69-47-11-7-5-9-38(47)44-29-36(59(61,62)63)17-23-51(44)69)57(71-48-12-8-6-10-39(48)45-30-37(60(64,65)66)18-24-54(45)71)68-58(56)72-52-21-15-34(3)27-42(52)43-28-35(4)16-22-53(43)72/h5-30H,1-4H3.
What are the key properties of 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 956.99 g/mol, XLogP of 16.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,6-dimethylcarbazol-9-yl)-5,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 137368640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).