1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole

C58H55N3 — CID 146280540

IUPAC1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C58H55N3/c1-56(2,3)43-30-31-52-47(34-43)48-35-44(57(4,5)6)36-49(58(7,8)9)54(48)61(52)53-45(38-22-14-10-15-23-38)32-42(33-46(53)39-24-16-11-17-25-39)55-59-50(40-26-18-12-19-27-40)37-51(60-55)41-28-20-13-21-29-41/h10-37H,1-9H3
InChIKeySTLIRIAGCAGXLG-UHFFFAOYSA-N
MW794.10 g/mol
LogP15.80
Rot. Bonds6

About 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole

1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole (PubChem CID 146280540) has the molecular formula C58H55N3 and a molecular weight of 794.10 g/mol. Its IUPAC name is 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole.

Molecular Properties

Compound Name1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
PubChem CID146280540
Molecular FormulaC58H55N3
Molecular Weight794.10 g/mol
Exact Mass793.44
IUPAC Name1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C58H55N3/c1-56(2,3)43-30-31-52-47(34-43)48-35-44(57(4,5)6)36-49(58(7,8)9)54(48)61(52)53-45(38-22-14-10-15-23-38)32-42(33-46(53)39-24-16-11-17-25-39)55-59-50(40-26-18-12-19-27-40)37-51(60-55)41-28-20-13-21-29-41/h10-37H,1-9H3
InChIKeySTLIRIAGCAGXLG-UHFFFAOYSA-N
XLogP15.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.10
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,6-tritert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 146281225
1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 146280895
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280712
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
CID 158068420
16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-yl)-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene
CID 155179747
3,6-ditert-butyl-9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146281005
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447143
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
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

Frequently Asked Questions

What is the IUPAC name of 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole?
The IUPAC name of 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole (CID 146280540) is 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole.
What is the SMILES notation for 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole?
The canonical SMILES for 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.
What is the InChIKey of 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole?
The InChIKey is STLIRIAGCAGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N3/c1-56(2,3)43-30-31-52-47(34-43)48-35-44(57(4,5)6)36-49(58(7,8)9)54(48)61(52)53-45(38-22-14-10-15-23-38)32-42(33-46(53)39-24-16-11-17-25-39)55-59-50(40-26-18-12-19-27-40)37-51(60-55)41-28-20-13-21-29-41/h10-37H,1-9H3.
What are the key properties of 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole?
1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole has a molecular weight of 794.10 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole is sourced from PubChem (CID 146280540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).