12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole

C42H31N3O — CID 155257249

IUPAC12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole
SMILESCc1ccc2c(c1)c1ccc3oc4ccccc4c3c1n2-c1ccc(-c2nc(C3=CC=CCC3)cc(-c3ccccc3)n2)cc1C
InChIInChI=1S/C42H31N3O/c1-26-17-20-37-33(23-26)31-19-22-39-40(32-15-9-10-16-38(32)46-39)41(31)45(37)36-21-18-30(24-27(36)2)42-43-34(28-11-5-3-6-12-28)25-35(44-42)29-13-7-4-8-14-29/h3-7,9-13,15-25H,8,14H2,1-2H3
InChIKeyHSCZKLWETJVJOB-UHFFFAOYSA-N
MW593.73 g/mol
LogP11.16
Rot. Bonds4

About 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole

12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 155257249) has the molecular formula C42H31N3O and a molecular weight of 593.73 g/mol. Its IUPAC name is 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole
PubChem CID155257249
Molecular FormulaC42H31N3O
Molecular Weight593.73 g/mol
Exact Mass593.25
IUPAC Name12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole
SMILESCc1ccc2c(c1)c1ccc3oc4ccccc4c3c1n2-c1ccc(-c2nc(C3=CC=CCC3)cc(-c3ccccc3)n2)cc1C
InChIInChI=1S/C42H31N3O/c1-26-17-20-37-33(23-26)31-19-22-39-40(32-15-9-10-16-38(32)46-39)41(31)45(37)36-21-18-30(24-27(36)2)42-43-34(28-11-5-3-6-12-28)25-35(44-42)29-13-7-4-8-14-29/h3-7,9-13,15-25H,8,14H2,1-2H3
InChIKeyHSCZKLWETJVJOB-UHFFFAOYSA-N
XLogP11.16
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole
CID 155365128
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 176837422
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]carbazole
CID 166509952
4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 166975321
15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 163745131
5-[4-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 90085731
9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole;9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylcarbazole;9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcarbazole
CID 159575146
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]-N,N-bis(4-methylphenyl)carbazol-3-amine
CID 126730691
2-[2-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170126361
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-a]carbazole
CID 146976667
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170205976
2-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-1-yl)carbazole
CID 170080428

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole (CID 155257249) is 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole is Cc1ccc2c(c1)c1ccc3oc4ccccc4c3c1n2-c1ccc(-c2nc(C3=CC=CCC3)cc(-c3ccccc3)n2)cc1C.
What is the InChIKey of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole?
The InChIKey is HSCZKLWETJVJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3O/c1-26-17-20-37-33(23-26)31-19-22-39-40(32-15-9-10-16-38(32)46-39)41(31)45(37)36-21-18-30(24-27(36)2)42-43-34(28-11-5-3-6-12-28)25-35(44-42)29-13-7-4-8-14-29/h3-7,9-13,15-25H,8,14H2,1-2H3.
What are the key properties of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole?
12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole has a molecular weight of 593.73 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 155257249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).