4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C52H32N4O — CID 118232398

IUPAC4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4ccccc4)c3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C52H32N4O/c1-3-14-33(15-4-1)52-53-49(51-50(54-52)41-22-9-12-25-48(41)57-51)36-17-13-16-34(30-36)35-26-28-46-42(31-35)43-32-38(27-29-47(43)55(46)37-18-5-2-6-19-37)56-44-23-10-7-20-39(44)40-21-8-11-24-45(40)56/h1-32H
InChIKeyFJDDWFCVCHQBHL-UHFFFAOYSA-N
MW728.86 g/mol
LogP13.57
Rot. Bonds5

About 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118232398) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118232398
Molecular FormulaC52H32N4O
Molecular Weight728.86 g/mol
Exact Mass728.26
IUPAC Name4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4ccccc4)c3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C52H32N4O/c1-3-14-33(15-4-1)52-53-49(51-50(54-52)41-22-9-12-25-48(41)57-51)36-17-13-16-34(30-36)35-26-28-46-42(31-35)43-32-38(27-29-47(43)55(46)37-18-5-2-6-19-37)56-44-23-10-7-20-39(44)40-21-8-11-24-45(40)56/h1-32H
InChIKeyFJDDWFCVCHQBHL-UHFFFAOYSA-N
XLogP13.57
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592812
7-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142550907
2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 164569482
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592678
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146281158
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399088
4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 166726568
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 118232398) is 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4ccccc4)c3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is FJDDWFCVCHQBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-3-14-33(15-4-1)52-53-49(51-50(54-52)41-22-9-12-25-48(41)57-51)36-17-13-16-34(30-36)35-26-28-46-42(31-35)43-32-38(27-29-47(43)55(46)37-18-5-2-6-19-37)56-44-23-10-7-20-39(44)40-21-8-11-24-45(40)56/h1-32H.
What are the key properties of 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 728.86 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).