8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C52H34N4O — CID 134394244

IUPAC8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CCCC(n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc7oc8c(-c9ccccc9)nc(-c9ccccc9)nc8c7c6)c5c4)cc32)=C1
InChIInChI=1S/C52H34N4O/c1-4-14-33(15-5-1)49-51-50(54-52(53-49)34-16-6-2-7-17-34)43-32-38(26-29-48(43)57-51)56-45-23-13-11-21-40(45)42-28-25-36(31-47(42)56)35-24-27-41-39-20-10-12-22-44(39)55(46(41)30-35)37-18-8-3-9-19-37/h1-8,10-18,20-32H,9,19H2
InChIKeyLASSVTZSSBCMES-UHFFFAOYSA-N
MW730.87 g/mol
LogP13.77
Rot. Bonds5

About 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134394244) has the molecular formula C52H34N4O and a molecular weight of 730.87 g/mol. Its IUPAC name is 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134394244
Molecular FormulaC52H34N4O
Molecular Weight730.87 g/mol
Exact Mass730.27
IUPAC Name8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CCCC(n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc7oc8c(-c9ccccc9)nc(-c9ccccc9)nc8c7c6)c5c4)cc32)=C1
InChIInChI=1S/C52H34N4O/c1-4-14-33(15-5-1)49-51-50(54-52(53-49)34-16-6-2-7-17-34)43-32-38(26-29-48(43)57-51)56-45-23-13-11-21-40(45)42-28-25-36(31-47(42)56)35-24-27-41-39-20-10-12-22-44(39)55(46(41)30-35)37-18-8-3-9-19-37/h1-8,10-18,20-32H,9,19H2
InChIKeyLASSVTZSSBCMES-UHFFFAOYSA-N
XLogP13.77
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
8-(8-carbazol-9-yldibenzofuran-1-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148990639
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
8-carbazol-9-yl-2,4-di(triphenylen-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134394241
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
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
14-(2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-8-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134393745
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
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167047673
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
2,8-di(carbazol-9-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394265

Frequently Asked Questions

What is the IUPAC name of 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 134394244) is 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is C1=CCCC(n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc7oc8c(-c9ccccc9)nc(-c9ccccc9)nc8c7c6)c5c4)cc32)=C1.
What is the InChIKey of 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LASSVTZSSBCMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4O/c1-4-14-33(15-5-1)49-51-50(54-52(53-49)34-16-6-2-7-17-34)43-32-38(26-29-48(43)57-51)56-45-23-13-11-21-40(45)42-28-25-36(31-47(42)56)35-24-27-41-39-20-10-12-22-44(39)55(46(41)30-35)37-18-8-3-9-19-37/h1-8,10-18,20-32H,9,19H2.
What are the key properties of 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 730.87 g/mol, XLogP of 13.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134394244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).