3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

C54H46N4 — CID 150821440

IUPAC3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C54H46N4/c1-53(2,3)38-25-27-50-44(31-38)42-21-13-15-23-48(42)57(50)40-29-37(47-34-46(35-17-9-7-10-18-35)55-52(56-47)36-19-11-8-12-20-36)30-41(33-40)58-49-24-16-14-22-43(49)45-32-39(54(4,5)6)26-28-51(45)58/h7-34H,1-6H3
InChIKeyKKADJMCHKODCLH-UHFFFAOYSA-N
MW750.99 g/mol
LogP14.27
Rot. Bonds5

About 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 150821440) has the molecular formula C54H46N4 and a molecular weight of 750.99 g/mol. Its IUPAC name is 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
PubChem CID150821440
Molecular FormulaC54H46N4
Molecular Weight750.99 g/mol
Exact Mass750.37
IUPAC Name3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C54H46N4/c1-53(2,3)38-25-27-50-44(31-38)42-21-13-15-23-48(42)57(50)40-29-37(47-34-46(35-17-9-7-10-18-35)55-52(56-47)36-19-11-8-12-20-36)30-41(33-40)58-49-24-16-14-22-43(49)45-32-39(54(4,5)6)26-28-51(45)58/h7-34H,1-6H3
InChIKeyKKADJMCHKODCLH-UHFFFAOYSA-N
XLogP14.27
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 171763921
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 144790583
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-[3-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 88530509
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-tert-butylcarbazole
CID 159670250
3-(2,6-dimethylphenyl)-9-[3-[3-(2,6-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 152543561
3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209017
9-[3-carbazol-9-yl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 165000137
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(3-naphthalen-2-ylcarbazol-9-yl)phenyl]-3-naphthalen-2-ylcarbazole
CID 58527038

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
The IUPAC name of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (CID 150821440) is 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.
What is the SMILES notation for 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
The canonical SMILES for 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
The InChIKey is KKADJMCHKODCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N4/c1-53(2,3)38-25-27-50-44(31-38)42-21-13-15-23-48(42)57(50)40-29-37(47-34-46(35-17-9-7-10-18-35)55-52(56-47)36-19-11-8-12-20-36)30-41(33-40)58-49-24-16-14-22-43(49)45-32-39(54(4,5)6)26-28-51(45)58/h7-34H,1-6H3.
What are the key properties of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 750.99 g/mol, XLogP of 14.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 150821440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).