4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile

C32H31N3 — CID 138565463

IUPAC4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#N)c(-c2ccncc2)c1
InChIInChI=1S/C32H31N3/c1-31(2,3)23-8-11-29-27(17-23)28-18-24(32(4,5)6)9-12-30(28)35(29)25-10-7-22(20-33)26(19-25)21-13-15-34-16-14-21/h7-19H,1-6H3
InChIKeyKEMLVGMFHMIMIX-UHFFFAOYSA-N
MW457.62 g/mol
LogP8.31
Rot. Bonds2

About 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile

4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile (PubChem CID 138565463) has the molecular formula C32H31N3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
PubChem CID138565463
Molecular FormulaC32H31N3
Molecular Weight457.62 g/mol
Exact Mass457.25
IUPAC Name4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#N)c(-c2ccncc2)c1
InChIInChI=1S/C32H31N3/c1-31(2,3)23-8-11-29-27(17-23)28-18-24(32(4,5)6)9-12-30(28)35(29)25-10-7-22(20-33)26(19-25)21-13-15-34-16-14-21/h7-19H,1-6H3
InChIKeyKEMLVGMFHMIMIX-UHFFFAOYSA-N
XLogP8.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292580
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292574
4-(1-phenylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 138566326
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329
2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170664954
5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476705
4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 158710586
5-[3,6-bis(3-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 138565576

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?
The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile (CID 138565463) is 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?
The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#N)c(-c2ccncc2)c1.
What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?
The InChIKey is KEMLVGMFHMIMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3/c1-31(2,3)23-8-11-29-27(17-23)28-18-24(32(4,5)6)9-12-30(28)35(29)25-10-7-22(20-33)26(19-25)21-13-15-34-16-14-21/h7-19H,1-6H3.
What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?
4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile has a molecular weight of 457.62 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 138565463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).