9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole

C68H51N3O — CID 146707015

About 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole

9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole (PubChem CID 146707015) has the molecular formula C68H51N3O and a molecular weight of 926.18 g/mol. Its IUPAC name is 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 146707015
• Molecular Formula: C68H51N3O
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.40
• IUPAC Name: 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccccc4)n3)cc(C3C=CC=CC3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C68H51N3O/c1-68(2,3)53-33-28-47(29-34-53)57-41-52(61-43-60(69-67(70-61)48-24-14-7-15-25-48)51-30-35-55-54-26-16-17-27-64(54)72-65(55)42-51)40-56(46-22-12-6-13-23-46)66(57)71-62-36-31-49(44-18-8-4-9-19-44)38-58(62)59-39-50(32-37-63(59)71)45-20-10-5-11-21-45/h4-22,24-43,46H,23H2,1-3H3
• InChIKey: QYRVNOMBUMWZHB-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole (CID 146707015) is 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole is CC(C)(C)c1ccc(-c2cc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccccc4)n3)cc(C3C=CC=CC3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1.

What is the InChIKey of 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole?

The InChIKey is QYRVNOMBUMWZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H51N3O/c1-68(2,3)53-33-28-47(29-34-53)57-41-52(61-43-60(69-67(70-61)48-24-14-7-15-25-48)51-30-35-55-54-26-16-17-27-64(54)72-65(55)42-51)40-56(46-22-12-6-13-23-46)66(57)71-62-36-31-49(44-18-8-4-9-19-44)38-58(62)59-39-50(32-37-63(59)71)45-20-10-5-11-21-45/h4-22,24-43,46H,23H2,1-3H3.

What are the key properties of 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole?

9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 926.18 g/mol, XLogP of 18.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 146707015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).