2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine

C49H30N2O2 — CID 170292490

IUPAC2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine
SMILESC1=C(c2ccc3ccc4ccccc4c3c2)N=C(c2ccc(-c3cccc4oc5ccccc5c34)c3oc4ccccc4c23)N=C(c2ccccc2)C1
InChIInChI=1S/C49H30N2O2/c1-2-12-32(13-3-1)41-27-28-42(33-24-23-31-22-21-30-11-4-5-14-34(30)40(31)29-33)51-49(50-41)39-26-25-36(48-47(39)38-16-7-9-19-44(38)53-48)35-17-10-20-45-46(35)37-15-6-8-18-43(37)52-45/h1-26,28-29H,27H2
InChIKeyXULVDJQYGMRBRS-UHFFFAOYSA-N
MW678.79 g/mol
LogP13.14
Rot. Bonds4

About 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine

2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine (PubChem CID 170292490) has the molecular formula C49H30N2O2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine.

Molecular Properties

Compound Name2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine
PubChem CID170292490
Molecular FormulaC49H30N2O2
Molecular Weight678.79 g/mol
Exact Mass678.23
IUPAC Name2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine
SMILESC1=C(c2ccc3ccc4ccccc4c3c2)N=C(c2ccc(-c3cccc4oc5ccccc5c34)c3oc4ccccc4c23)N=C(c2ccccc2)C1
InChIInChI=1S/C49H30N2O2/c1-2-12-32(13-3-1)41-27-28-42(33-24-23-31-22-21-30-11-4-5-14-34(30)40(31)29-33)51-49(50-41)39-26-25-36(48-47(39)38-16-7-9-19-44(38)53-48)35-17-10-20-45-46(35)37-15-6-8-18-43(37)52-45/h1-26,28-29H,27H2
InChIKeyXULVDJQYGMRBRS-UHFFFAOYSA-N
XLogP13.14
TPSA51.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 513.14
H-Bond Donors ≤ 50
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-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
CID 170248674
4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine
CID 170291103
7-dibenzofuran-1-yl-2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-5H-1,3-diazepine
CID 170301964
7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine
CID 170293258
2-dibenzofuran-4-yl-4-phenanthren-3-yl-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742749
2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 166742423
2-naphthalen-1-yl-4-(4-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742716
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742525
2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 165043779
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166739192
1-(5-naphthalen-1-yl-8-phenylbenzo[10]annulen-12-yl)dibenzofuran
CID 171421142
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160830138

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine?
The IUPAC name of 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine (CID 170292490) is 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine.
What is the SMILES notation for 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine?
The canonical SMILES for 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine is C1=C(c2ccc3ccc4ccccc4c3c2)N=C(c2ccc(-c3cccc4oc5ccccc5c34)c3oc4ccccc4c23)N=C(c2ccccc2)C1.
What is the InChIKey of 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine?
The InChIKey is XULVDJQYGMRBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2/c1-2-12-32(13-3-1)41-27-28-42(33-24-23-31-22-21-30-11-4-5-14-34(30)40(31)29-33)51-49(50-41)39-26-25-36(48-47(39)38-16-7-9-19-44(38)53-48)35-17-10-20-45-46(35)37-15-6-8-18-43(37)52-45/h1-26,28-29H,27H2.
What are the key properties of 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine?
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine has a molecular weight of 678.79 g/mol, XLogP of 13.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine is sourced from PubChem (CID 170292490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).