6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile

C52H40N4 — CID 167149321

IUPAC6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(C3=CC=CCC=C3)cc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C52H40N4/c1-52(2,3)41-26-28-49-45(32-41)44-29-35(34-53)25-27-48(44)56(49)50-42(36-17-11-6-12-18-36)30-40(31-43(50)37-19-13-7-14-20-37)51-54-46(38-21-9-4-5-10-22-38)33-47(55-51)39-23-15-8-16-24-39/h4,6-33H,5H2,1-3H3
InChIKeyONGMLSFWIUQURT-UHFFFAOYSA-N
MW720.92 g/mol
LogP13.31
Rot. Bonds6

About 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile

6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile (PubChem CID 167149321) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
PubChem CID167149321
Molecular FormulaC52H40N4
Molecular Weight720.92 g/mol
Exact Mass720.33
IUPAC Name6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(C3=CC=CCC=C3)cc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C52H40N4/c1-52(2,3)41-26-28-49-45(32-41)44-29-35(34-53)25-27-48(44)56(49)50-42(36-17-11-6-12-18-36)30-40(31-43(50)37-19-13-7-14-20-37)51-54-46(38-21-9-4-5-10-22-38)33-47(55-51)39-23-15-8-16-24-39/h4,6-33H,5H2,1-3H3
InChIKeyONGMLSFWIUQURT-UHFFFAOYSA-N
XLogP13.31
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 138515731
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280918
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446448
1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280540
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
9-[2,6-bis(3-tert-butylcarbazol-9-yl)-5-carbazol-9-yl-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile;9-[3,5-di(carbazol-9-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-phenylcarbazol-9-yl)-2-pyridinyl]-3,6-diphenylcarbazole
CID 160669259
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile?
The IUPAC name of 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile (CID 167149321) is 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(C3=CC=CCC=C3)cc(-c3ccccc3)n2)cc1-c1ccccc1.
What is the InChIKey of 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile?
The InChIKey is ONGMLSFWIUQURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c1-52(2,3)41-26-28-49-45(32-41)44-29-35(34-53)25-27-48(44)56(49)50-42(36-17-11-6-12-18-36)30-40(31-43(50)37-19-13-7-14-20-37)51-54-46(38-21-9-4-5-10-22-38)33-47(55-51)39-23-15-8-16-24-39/h4,6-33H,5H2,1-3H3.
What are the key properties of 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile?
6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile has a molecular weight of 720.92 g/mol, XLogP of 13.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[4-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167149321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).