2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine

C53H32N2O2 — CID 170248674

IUPAC2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
SMILESC1=C(c2cc3ccccc3c3ccccc23)N=C(c2ccc(-c3cccc4c3oc3c5ccccc5ccc43)c3oc4ccccc4c23)N=C(c2ccccc2)C1
InChIInChI=1S/C53H32N2O2/c1-2-14-33(15-3-1)46-29-30-47(45-31-34-16-5-6-17-35(34)37-19-8-9-20-38(37)45)55-53(54-46)44-28-27-42(52-49(44)43-21-10-11-24-48(43)56-52)40-23-12-22-39-41-26-25-32-13-4-7-18-36(32)50(41)57-51(39)40/h1-28,30-31H,29H2
InChIKeyAUECWNOSRUIZDO-UHFFFAOYSA-N
MW728.85 g/mol
LogP14.29
Rot. Bonds4

About 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine

2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine (PubChem CID 170248674) has the molecular formula C53H32N2O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine.

Molecular Properties

Compound Name2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
PubChem CID170248674
Molecular FormulaC53H32N2O2
Molecular Weight728.85 g/mol
Exact Mass728.25
IUPAC Name2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
SMILESC1=C(c2cc3ccccc3c3ccccc23)N=C(c2ccc(-c3cccc4c3oc3c5ccccc5ccc43)c3oc4ccccc4c23)N=C(c2ccccc2)C1
InChIInChI=1S/C53H32N2O2/c1-2-14-33(15-3-1)46-29-30-47(45-31-34-16-5-6-17-35(34)37-19-8-9-20-38(37)45)55-53(54-46)44-28-27-42(52-49(44)43-21-10-11-24-48(43)56-52)40-23-12-22-39-41-26-25-32-13-4-7-18-36(32)50(41)57-51(39)40/h1-28,30-31H,29H2
InChIKeyAUECWNOSRUIZDO-UHFFFAOYSA-N
XLogP14.29
TPSA51.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 514.29
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-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine
CID 170292490
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-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine
CID 170366717
2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 176616896
2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
CID 171052160
2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 166742423
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820574
N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 166939315
2-(6-naphtho[1,2-b][1]benzofuran-6-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166740989
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine
CID 176820582
2-dibenzofuran-4-yl-4-phenanthren-3-yl-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742749

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine?
The IUPAC name of 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine (CID 170248674) is 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine.
What is the SMILES notation for 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine?
The canonical SMILES for 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine is C1=C(c2cc3ccccc3c3ccccc23)N=C(c2ccc(-c3cccc4c3oc3c5ccccc5ccc43)c3oc4ccccc4c23)N=C(c2ccccc2)C1.
What is the InChIKey of 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine?
The InChIKey is AUECWNOSRUIZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O2/c1-2-14-33(15-3-1)46-29-30-47(45-31-34-16-5-6-17-35(34)37-19-8-9-20-38(37)45)55-53(54-46)44-28-27-42(52-49(44)43-21-10-11-24-48(43)56-52)40-23-12-22-39-41-26-25-32-13-4-7-18-36(32)50(41)57-51(39)40/h1-28,30-31H,29H2.
What are the key properties of 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine?
2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine has a molecular weight of 728.85 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine is sourced from PubChem (CID 170248674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).