2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole

C53H32N2O2 — CID 167453201

IUPAC2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2Nc3ccc4oc5c(-c6cc7ccccc7c7ccccc67)cccc5c4c3O2)c2ccccc12
InChIInChI=1S/C53H32N2O2/c1-2-13-32-30-48-44(28-31(32)12-1)39-20-9-10-23-46(39)55(48)47-26-24-41(37-18-7-8-19-38(37)47)53-54-45-25-27-49-50(52(45)57-53)42-22-11-21-40(51(42)56-49)43-29-33-14-3-4-15-34(33)35-16-5-6-17-36(35)43/h1-30,53-54H
InChIKeyRJOXMBUEGSVHQJ-UHFFFAOYSA-N
MW728.85 g/mol
LogP14.47
Rot. Bonds3

About 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole

2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole (PubChem CID 167453201) has the molecular formula C53H32N2O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole
PubChem CID167453201
Molecular FormulaC53H32N2O2
Molecular Weight728.85 g/mol
Exact Mass728.25
IUPAC Name2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2Nc3ccc4oc5c(-c6cc7ccccc7c7ccccc67)cccc5c4c3O2)c2ccccc12
InChIInChI=1S/C53H32N2O2/c1-2-13-32-30-48-44(28-31(32)12-1)39-20-9-10-23-46(39)55(48)47-26-24-41(37-18-7-8-19-38(37)47)53-54-45-25-27-49-50(52(45)57-53)42-22-11-21-40(51(42)56-49)43-29-33-14-3-4-15-34(33)35-16-5-6-17-36(35)43/h1-30,53-54H
InChIKeyRJOXMBUEGSVHQJ-UHFFFAOYSA-N
XLogP14.47
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 514.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbazol-9-ylnaphthalen-1-yl)-5-phenyl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 167453356
2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 167454438
5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 166699579
2-(4-carbazol-9-ylnaphthalen-1-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 167453325
5-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603586
5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603774
5-[2-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 167043329
5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole
CID 155475009
5-[4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699659
5-[2-naphtho[1,2-b][1]benzofuran-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155474553
5-[6-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 163680086
5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714916

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole?
The IUPAC name of 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole (CID 167453201) is 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole.
What is the SMILES notation for 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole?
The canonical SMILES for 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2Nc3ccc4oc5c(-c6cc7ccccc7c7ccccc67)cccc5c4c3O2)c2ccccc12.
What is the InChIKey of 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole?
The InChIKey is RJOXMBUEGSVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O2/c1-2-13-32-30-48-44(28-31(32)12-1)39-20-9-10-23-46(39)55(48)47-26-24-41(37-18-7-8-19-38(37)47)53-54-45-25-27-49-50(52(45)57-53)42-22-11-21-40(51(42)56-49)43-29-33-14-3-4-15-34(33)35-16-5-6-17-36(35)43/h1-30,53-54H.
What are the key properties of 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole?
2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole has a molecular weight of 728.85 g/mol, XLogP of 14.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)-7-phenanthren-9-yl-2,3-dihydro-[1]benzofuro[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 167453201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).