7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine

C54H33NO2 — CID 170293258

IUPAC7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine
SMILESC1=C(c2ccccc2)CC=C(c2ccc3ccc4ccccc4c3c2)N=C1c1ccc(-c2c3ccccc3cc3c2oc2ccccc23)c2oc3ccccc3c12
InChIInChI=1S/C54H33NO2/c1-2-12-33(13-3-1)36-26-29-47(38-25-24-35-23-22-34-14-4-6-16-39(34)45(35)31-38)55-48(32-36)42-27-28-44(53-52(42)43-19-9-11-21-50(43)57-53)51-40-17-7-5-15-37(40)30-46-41-18-8-10-20-49(41)56-54(46)51/h1-25,27-32H,26H2
InChIKeyKFDKNQHRWFLRRA-UHFFFAOYSA-N
MW727.86 g/mol
LogP14.93
Rot. Bonds4

About 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine

7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine (PubChem CID 170293258) has the molecular formula C54H33NO2 and a molecular weight of 727.86 g/mol. Its IUPAC name is 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine.

Molecular Properties

Compound Name7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine
PubChem CID170293258
Molecular FormulaC54H33NO2
Molecular Weight727.86 g/mol
Exact Mass727.25
IUPAC Name7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine
SMILESC1=C(c2ccccc2)CC=C(c2ccc3ccc4ccccc4c3c2)N=C1c1ccc(-c2c3ccccc3cc3c2oc2ccccc23)c2oc3ccccc3c12
InChIInChI=1S/C54H33NO2/c1-2-12-33(13-3-1)36-26-29-47(38-25-24-35-23-22-34-14-4-6-16-39(34)45(35)31-38)55-48(32-36)42-27-28-44(53-52(42)43-19-9-11-21-50(43)57-53)51-40-17-7-5-15-37(40)30-46-41-18-8-10-20-49(41)56-54(46)51/h1-25,27-32H,26H2
InChIKeyKFDKNQHRWFLRRA-UHFFFAOYSA-N
XLogP14.93
TPSA38.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 146588752
2-dibenzofuran-4-yl-4-phenanthren-3-yl-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742749
2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170213128
2-naphthalen-1-yl-4-(4-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742716
2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
CID 170248674
6-[8-naphtho[2,3-b][1]benzofuran-6-yl-10-(4-phenylphenyl)anthracen-1-yl]naphtho[2,3-b][1]benzofuran
CID 155334904
7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-naphtho[2,3-b][1]benzofuran-6-ylbenzo[c]carbazole
CID 142571675
2-dibenzofuran-1-yl-4-phenyl-6-(6-phenylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine
CID 170211813
2-(4-naphthalen-2-yldibenzofuran-3-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176616921
2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 166742423
6-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
CID 169296391

Frequently Asked Questions

What is the IUPAC name of 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine?
The IUPAC name of 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine (CID 170293258) is 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine.
What is the SMILES notation for 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine?
The canonical SMILES for 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine is C1=C(c2ccccc2)CC=C(c2ccc3ccc4ccccc4c3c2)N=C1c1ccc(-c2c3ccccc3cc3c2oc2ccccc23)c2oc3ccccc3c12.
What is the InChIKey of 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine?
The InChIKey is KFDKNQHRWFLRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NO2/c1-2-12-33(13-3-1)36-26-29-47(38-25-24-35-23-22-34-14-4-6-16-39(34)45(35)31-38)55-48(32-36)42-27-28-44(53-52(42)43-19-9-11-21-50(43)57-53)51-40-17-7-5-15-37(40)30-46-41-18-8-10-20-49(41)56-54(46)51/h1-25,27-32H,26H2.
What are the key properties of 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine?
7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine has a molecular weight of 727.86 g/mol, XLogP of 14.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-naphtho[2,3-b][1]benzofuran-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-5-phenyl-4H-azepine is sourced from PubChem (CID 170293258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).