4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine

C50H29N3O2 — CID 174311943

IUPAC4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3oc4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)c6oc7ccccc7c56)c4c3c2)cc1
InChIInChI=1S/C50H29N3O2/c1-3-13-30(14-4-1)34-23-26-44-39(28-34)46-47(51-49(52-50(46)55-44)31-15-5-2-6-16-31)37-24-25-41(48-45(37)36-20-10-12-22-43(36)54-48)53-40-21-11-9-19-35(40)38-27-32-17-7-8-18-33(32)29-42(38)53/h1-29H
InChIKeyVIUQPULOZMYRDJ-UHFFFAOYSA-N
MW703.80 g/mol
LogP13.53
Rot. Bonds4

About 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine

4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 174311943) has the molecular formula C50H29N3O2 and a molecular weight of 703.80 g/mol. Its IUPAC name is 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID174311943
Molecular FormulaC50H29N3O2
Molecular Weight703.80 g/mol
Exact Mass703.23
IUPAC Name4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3oc4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)c6oc7ccccc7c56)c4c3c2)cc1
InChIInChI=1S/C50H29N3O2/c1-3-13-30(14-4-1)34-23-26-44-39(28-34)46-47(51-49(52-50(46)55-44)31-15-5-2-6-16-31)37-24-25-41(48-45(37)36-20-10-12-22-43(36)54-48)53-40-21-11-9-19-35(40)38-27-32-17-7-8-18-33(32)29-42(38)53/h1-29H
InChIKeyVIUQPULOZMYRDJ-UHFFFAOYSA-N
XLogP13.53
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine
CID 174312077
4-(1-benzo[a]carbazol-11-yldibenzofuran-4-yl)-2-phenyl-6-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 174311955
2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 174312038
5-[1-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164714933
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164715102
5-[1-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164714899
2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 174312040
2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 170529246
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155042959
5-[4-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699258
9-[1-dibenzofuran-2-yl-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 166496108
9-[1-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 167032741

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine (CID 174311943) is 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc3oc4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)c6oc7ccccc7c56)c4c3c2)cc1.
What is the InChIKey of 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is VIUQPULOZMYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2/c1-3-13-30(14-4-1)34-23-26-44-39(28-34)46-47(51-49(52-50(46)55-44)31-15-5-2-6-16-31)37-24-25-41(48-45(37)36-20-10-12-22-43(36)54-48)53-40-21-11-9-19-35(40)38-27-32-17-7-8-18-33(32)29-42(38)53/h1-29H.
What are the key properties of 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 703.80 g/mol, XLogP of 13.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzo[b]carbazol-5-yldibenzofuran-1-yl)-2,6-diphenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 174311943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).