4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine

C41H28N2O — CID 170291103

IUPAC4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine
SMILESC1=C(c2ccccc2)N=C(c2cccc3oc4c(-c5ccc(-c6ccccc6)cc5)cccc4c23)N=C(c2ccccc2)C1
InChIInChI=1S/C41H28N2O/c1-4-12-28(13-5-1)29-22-24-30(25-23-29)33-18-10-19-34-39-35(20-11-21-38(39)44-40(33)34)41-42-36(31-14-6-2-7-15-31)26-27-37(43-41)32-16-8-3-9-17-32/h1-26H,27H2
InChIKeySCPXSEYLTQELMC-UHFFFAOYSA-N
MW564.69 g/mol
LogP10.60
Rot. Bonds5

About 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine

4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine (PubChem CID 170291103) has the molecular formula C41H28N2O and a molecular weight of 564.69 g/mol. Its IUPAC name is 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine.

Molecular Properties

Compound Name4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine
PubChem CID170291103
Molecular FormulaC41H28N2O
Molecular Weight564.69 g/mol
Exact Mass564.22
IUPAC Name4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine
SMILESC1=C(c2ccccc2)N=C(c2cccc3oc4c(-c5ccc(-c6ccccc6)cc5)cccc4c23)N=C(c2ccccc2)C1
InChIInChI=1S/C41H28N2O/c1-4-12-28(13-5-1)29-22-24-30(25-23-29)33-18-10-19-34-39-35(20-11-21-38(39)44-40(33)34)41-42-36(31-14-6-2-7-15-31)26-27-37(43-41)32-16-8-3-9-17-32/h1-26H,27H2
InChIKeySCPXSEYLTQELMC-UHFFFAOYSA-N
XLogP10.60
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1,6-diphenyldibenzofuran
CID 145331756
2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
CID 170248674
7-dibenzofuran-1-yl-2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-5H-1,3-diazepine
CID 170301964
2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine
CID 146480669
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
1-[10-(3,5-diphenylphenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 176777662
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808588
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
2,4-dinaphthalen-2-yl-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742620
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167122967

Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine?
The IUPAC name of 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine (CID 170291103) is 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine.
What is the SMILES notation for 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine?
The canonical SMILES for 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine is C1=C(c2ccccc2)N=C(c2cccc3oc4c(-c5ccc(-c6ccccc6)cc5)cccc4c23)N=C(c2ccccc2)C1.
What is the InChIKey of 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine?
The InChIKey is SCPXSEYLTQELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O/c1-4-12-28(13-5-1)29-22-24-30(25-23-29)33-18-10-19-34-39-35(20-11-21-38(39)44-40(33)34)41-42-36(31-14-6-2-7-15-31)26-27-37(43-41)32-16-8-3-9-17-32/h1-26H,27H2.
What are the key properties of 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine?
4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine has a molecular weight of 564.69 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine is sourced from PubChem (CID 170291103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).