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

C44H27N3O — CID 137433546

IUPAC2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C44H27N3O/c1-3-13-28(14-4-1)32-23-33(29-15-5-2-6-16-29)25-34(24-32)41-43-42(36-20-10-12-22-40(36)48-43)46-44(45-41)47-38-21-11-9-19-35(38)37-26-30-17-7-8-18-31(30)27-39(37)47/h1-27H
InChIKeyYCCXNKDOTNGIBF-UHFFFAOYSA-N
MW613.72 g/mol
LogP11.63
Rot. Bonds4

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

2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137433546) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137433546
Molecular FormulaC44H27N3O
Molecular Weight613.72 g/mol
Exact Mass613.22
IUPAC Name2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C44H27N3O/c1-3-13-28(14-4-1)32-23-33(29-15-5-2-6-16-29)25-34(24-32)41-43-42(36-20-10-12-22-40(36)48-43)46-44(45-41)47-38-21-11-9-19-35(38)37-26-30-17-7-8-18-31(30)27-39(37)47/h1-27H
InChIKeyYCCXNKDOTNGIBF-UHFFFAOYSA-N
XLogP11.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289
4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146300923
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
2,8-di(carbazol-9-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394265
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162472826
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391769

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 137433546) is 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is YCCXNKDOTNGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-3-13-28(14-4-1)32-23-33(29-15-5-2-6-16-29)25-34(24-32)41-43-42(36-20-10-12-22-40(36)48-43)46-44(45-41)47-38-21-11-9-19-35(38)37-26-30-17-7-8-18-31(30)27-39(37)47/h1-27H.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 613.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137433546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).