2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

C50H30N4O — CID 146181682

IUPAC2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3c(-c4nc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)nc5c4oc4ccccc45)cccc32)cc1
InChIInChI=1S/C50H30N4O/c1-2-15-34(16-3-1)53-42-22-10-7-18-37(42)46-39(20-12-23-43(46)53)48-49-47(38-19-8-11-24-45(38)55-49)51-50(52-48)31-25-27-35(28-26-31)54-41-21-9-6-17-36(41)40-29-32-13-4-5-14-33(32)30-44(40)54/h1-30H
InChIKeySHYGMRWTYJCPLA-UHFFFAOYSA-N
MW702.82 g/mol
LogP13.06
Rot. Bonds4

About 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146181682) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146181682
Molecular FormulaC50H30N4O
Molecular Weight702.82 g/mol
Exact Mass702.24
IUPAC Name2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3c(-c4nc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)nc5c4oc4ccccc45)cccc32)cc1
InChIInChI=1S/C50H30N4O/c1-2-15-34(16-3-1)53-42-22-10-7-18-37(42)46-39(20-12-23-43(46)53)48-49-47(38-19-8-11-24-45(38)55-49)51-50(52-48)31-25-27-35(28-26-31)54-41-21-9-6-17-36(41)40-29-32-13-4-5-14-33(32)30-44(40)54/h1-30H
InChIKeySHYGMRWTYJCPLA-UHFFFAOYSA-N
XLogP13.06
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592787
2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399083
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592796
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-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 162060085
5-[4-[4-(9-phenylcarbazol-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347449
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
5-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621999
5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621051
8-benzo[b]carbazol-5-yl-2,4-dinaphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 134393744
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 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 146181682) is 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3c(-c4nc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)nc5c4oc4ccccc45)cccc32)cc1.
What is the InChIKey of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SHYGMRWTYJCPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-2-15-34(16-3-1)53-42-22-10-7-18-37(42)46-39(20-12-23-43(46)53)48-49-47(38-19-8-11-24-45(38)55-49)51-50(52-48)31-25-27-35(28-26-31)54-41-21-9-6-17-36(41)40-29-32-13-4-5-14-33(32)30-44(40)54/h1-30H.
What are the key properties of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 702.82 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146181682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).