3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole

C41H38N4 — CID 146653896

IUPAC3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccccn2)n1
InChIInChI=1S/C41H38N4/c1-40(2,3)28-19-21-37-31(24-28)32-25-29(41(4,5)6)20-22-38(32)45(37)36-18-11-10-16-30(36)39-43-34(27-14-8-7-9-15-27)26-35(44-39)33-17-12-13-23-42-33/h7-26H,1-6H3
InChIKeyDYGCVQIDHUVVIE-UHFFFAOYSA-N
MW586.78 g/mol
LogP10.56
Rot. Bonds4

About 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole

3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 146653896) has the molecular formula C41H38N4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
PubChem CID146653896
Molecular FormulaC41H38N4
Molecular Weight586.78 g/mol
Exact Mass586.31
IUPAC Name3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccccn2)n1
InChIInChI=1S/C41H38N4/c1-40(2,3)28-19-21-37-31(24-28)32-25-29(41(4,5)6)20-22-38(32)45(37)36-18-11-10-16-30(36)39-43-34(27-14-8-7-9-15-27)26-35(44-39)33-17-12-13-23-42-33/h7-26H,1-6H3
InChIKeyDYGCVQIDHUVVIE-UHFFFAOYSA-N
XLogP10.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
3,6-di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
CID 146654347
2-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2,7-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158906827
5-[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603724
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
9-[4-[2-(3-tert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-bis(2-phenylphenyl)carbazole
CID 167285139
9-[2-(2-carbazol-9-ylphenyl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 155462551
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene
CID 167100876

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole (CID 146653896) is 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccccn2)n1.
What is the InChIKey of 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is DYGCVQIDHUVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4/c1-40(2,3)28-19-21-37-31(24-28)32-25-29(41(4,5)6)20-22-38(32)45(37)36-18-11-10-16-30(36)39-43-34(27-14-8-7-9-15-27)26-35(44-39)33-17-12-13-23-42-33/h7-26H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 586.78 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 146653896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).