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

C42H39N3 — CID 146654325

IUPAC3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H39N3/c1-41(2,3)31-19-23-38-34(25-31)35-26-32(42(4,5)6)20-24-39(35)45(38)33-21-17-30(18-22-33)40-43-36(28-13-9-7-10-14-28)27-37(44-40)29-15-11-8-12-16-29/h7-27H,1-6H3
InChIKeyRZCPUVPQQTYRHV-UHFFFAOYSA-N
MW585.80 g/mol
LogP11.17
Rot. Bonds4

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

3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 146654325) has the molecular formula C42H39N3 and a molecular weight of 585.80 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
PubChem CID146654325
Molecular FormulaC42H39N3
Molecular Weight585.80 g/mol
Exact Mass585.31
IUPAC Name3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H39N3/c1-41(2,3)31-19-23-38-34(25-31)35-26-32(42(4,5)6)20-24-39(35)45(38)33-21-17-30(18-22-33)40-43-36(28-13-9-7-10-14-28)27-37(44-40)29-15-11-8-12-16-29/h7-27H,1-6H3
InChIKeyRZCPUVPQQTYRHV-UHFFFAOYSA-N
XLogP11.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-bis(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole;3,6-ditert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 159534623
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylacridine;10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158876976
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
5-[4-(3-tert-butylcarbazol-9-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 59499402
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole
CID 140903129
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 146654325) is 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is RZCPUVPQQTYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3/c1-41(2,3)31-19-23-38-34(25-31)35-26-32(42(4,5)6)20-24-39(35)45(38)33-21-17-30(18-22-33)40-43-36(28-13-9-7-10-14-28)27-37(44-40)29-15-11-8-12-16-29/h7-27H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 585.80 g/mol, XLogP of 11.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 146654325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).