3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole

C77H48N4O2 — CID 166922829

IUPAC3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole
SMILESC1=Cc2oc3c(-c4ccc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc5n6-c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)cccc3c2C=CC1
InChIInChI=1S/C77H48N4O2/c1-4-16-51(17-5-1)67-47-68(52-18-6-2-7-19-52)79-77(78-67)81-69-27-12-10-20-59(69)64-45-54(38-43-72(64)81)55-37-42-71-66(46-55)65-44-53(48-30-32-49(33-31-48)57-23-14-25-62-60-21-8-3-9-28-73(60)82-75(57)62)36-41-70(65)80(71)56-39-34-50(35-40-56)58-24-15-26-63-61-22-11-13-29-74(61)83-76(58)63/h1-2,4-47H,3H2
InChIKeyJQCRXIOSCKFXML-UHFFFAOYSA-N
MW1061.26 g/mol
LogP20.75
Rot. Bonds8

About 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole

3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole (PubChem CID 166922829) has the molecular formula C77H48N4O2 and a molecular weight of 1061.26 g/mol. Its IUPAC name is 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole.

Molecular Properties

Compound Name3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole
PubChem CID166922829
Molecular FormulaC77H48N4O2
Molecular Weight1061.26 g/mol
Exact Mass1060.38
IUPAC Name3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole
SMILESC1=Cc2oc3c(-c4ccc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc5n6-c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)cccc3c2C=CC1
InChIInChI=1S/C77H48N4O2/c1-4-16-51(17-5-1)67-47-68(52-18-6-2-7-19-52)79-77(78-67)81-69-27-12-10-20-59(69)64-45-54(38-43-72(64)81)55-37-42-71-66(46-55)65-44-53(48-30-32-49(33-31-48)57-23-14-25-62-60-21-8-3-9-28-73(60)82-75(57)62)36-41-70(65)80(71)56-39-34-50(35-40-56)58-24-15-26-63-61-22-11-13-29-74(61)83-76(58)63/h1-2,4-47H,3H2
InChIKeyJQCRXIOSCKFXML-UHFFFAOYSA-N
XLogP20.75
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.26
LogP ≤ 520.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole with MolForge

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Related Compounds

3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 161237045
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-2-yl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 158764250
3-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;9-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 159354385
9-(4-dibenzofuran-4-ylphenyl)-2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 118149434
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)aniline;2-(4-dibenzofuran-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 161033096
11-(4-dibenzofuran-4-ylphenyl)-12-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 118595440
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 134313296
3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 121262432
3-[6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451963
4-(4-bromophenyl)dibenzofuran;3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 158714965
3-dibenzofuran-2-yl-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118503233
3-[8-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 137474197

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole?
The IUPAC name of 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole (CID 166922829) is 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole.
What is the SMILES notation for 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole?
The canonical SMILES for 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole is C1=Cc2oc3c(-c4ccc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc5n6-c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)cccc3c2C=CC1.
What is the InChIKey of 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole?
The InChIKey is JQCRXIOSCKFXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H48N4O2/c1-4-16-51(17-5-1)67-47-68(52-18-6-2-7-19-52)79-77(78-67)81-69-27-12-10-20-59(69)64-45-54(38-43-72(64)81)55-37-42-71-66(46-55)65-44-53(48-30-32-49(33-31-48)57-23-14-25-62-60-21-8-3-9-28-73(60)82-75(57)62)36-41-70(65)80(71)56-39-34-50(35-40-56)58-24-15-26-63-61-22-11-13-29-74(61)83-76(58)63/h1-2,4-47H,3H2.
What are the key properties of 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole?
3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole has a molecular weight of 1061.26 g/mol, XLogP of 20.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole is sourced from PubChem (CID 166922829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).