4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile

C46H38N4 — CID 134604424

IUPAC4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1-c1ccc(C#N)cc1C#N)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C46H38N4/c1-45(2,3)31-17-20-39-36(25-31)37-26-32(46(4,5)6)18-21-40(37)50(39)42-23-22-41-44(43(42)34-19-16-29(27-47)24-30(34)28-48)35-14-10-11-15-38(35)49(41)33-12-8-7-9-13-33/h7-26H,1-6H3
InChIKeyFKASZZYNGHGPDT-UHFFFAOYSA-N
MW646.84 g/mol
LogP11.89
Rot. Bonds3

About 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile

4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile (PubChem CID 134604424) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile
PubChem CID134604424
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1-c1ccc(C#N)cc1C#N)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C46H38N4/c1-45(2,3)31-17-20-39-36(25-31)37-26-32(46(4,5)6)18-21-40(37)50(39)42-23-22-41-44(43(42)34-19-16-29(27-47)24-30(34)28-48)35-14-10-11-15-38(35)49(41)33-12-8-7-9-13-33/h7-26H,1-6H3
InChIKeyFKASZZYNGHGPDT-UHFFFAOYSA-N
XLogP11.89
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile
CID 157426749
5-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile;15-(4-cyanophenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-9-carbonitrile;2-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
CID 159297084
7-tert-butyl-9-phenylcarbazole-3-carbonitrile
CID 164818835
4-[2-[3-(4-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744010
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418325
4-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329171
9-[2-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176824399
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
4-[4-[5-cyano-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170279039
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
CID 134604326
4-[6-(2,4-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155232983
4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155232577

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile (CID 134604424) is 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1-c1ccc(C#N)cc1C#N)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile?
The InChIKey is FKASZZYNGHGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)31-17-20-39-36(25-31)37-26-32(46(4,5)6)18-21-40(37)50(39)42-23-22-41-44(43(42)34-19-16-29(27-47)24-30(34)28-48)35-14-10-11-15-38(35)49(41)33-12-8-7-9-13-33/h7-26H,1-6H3.
What are the key properties of 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile?
4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile has a molecular weight of 646.84 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134604424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).