2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile

C35H38N4 — CID 121407193

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
SMILESCCCc1c(C#N)c(CCC)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C35H38N4/c1-9-11-24-28(19-36)25(12-10-2)30(21-38)33(29(24)20-37)39-31-15-13-22(34(3,4)5)17-26(31)27-18-23(35(6,7)8)14-16-32(27)39/h13-18H,9-12H2,1-8H3
InChIKeyLQRWGIYBUBIWHD-UHFFFAOYSA-N
MW514.72 g/mol
LogP8.90
Rot. Bonds5

About 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile

2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile (PubChem CID 121407193) has the molecular formula C35H38N4 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
PubChem CID121407193
Molecular FormulaC35H38N4
Molecular Weight514.72 g/mol
Exact Mass514.31
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
SMILESCCCc1c(C#N)c(CCC)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C35H38N4/c1-9-11-24-28(19-36)25(12-10-2)30(21-38)33(29(24)20-37)39-31-15-13-22(34(3,4)5)17-26(31)27-18-23(35(6,7)8)14-16-32(27)39/h13-18H,9-12H2,1-8H3
InChIKeyLQRWGIYBUBIWHD-UHFFFAOYSA-N
XLogP8.90
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
6-tert-butyl-1,2,3,4-tetrapropylnaphthalene
CID 101211334
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile
CID 164666100
3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile
CID 82499617
2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile
CID 121407143
2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140704970
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile
CID 154621448

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile (CID 121407193) is 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile is CCCc1c(C#N)c(CCC)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile?
The InChIKey is LQRWGIYBUBIWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4/c1-9-11-24-28(19-36)25(12-10-2)30(21-38)33(29(24)20-37)39-31-15-13-22(34(3,4)5)17-26(31)27-18-23(35(6,7)8)14-16-32(27)39/h13-18H,9-12H2,1-8H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile?
2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile has a molecular weight of 514.72 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 121407193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).