7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine

C50H34N2O — CID 170295610

IUPAC7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine
SMILESCC1=C(c2cccc(-c3cccc4oc5ccccc5c34)c2)N=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc3ccccc3c2)C1
InChIInChI=1S/C50H34N2O/c1-32-28-45(41-27-23-34-11-3-5-13-38(34)30-41)51-50(36-24-20-35(21-25-36)39-26-22-33-10-2-4-12-37(33)29-39)52-49(32)42-15-8-14-40(31-42)43-17-9-19-47-48(43)44-16-6-7-18-46(44)53-47/h2-27,29-31H,28H2,1H3
InChIKeyOTXVLQQDAGEIRG-UHFFFAOYSA-N
MW678.84 g/mol
LogP13.30
Rot. Bonds5

About 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine

7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine (PubChem CID 170295610) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine.

Molecular Properties

Compound Name7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine
PubChem CID170295610
Molecular FormulaC50H34N2O
Molecular Weight678.84 g/mol
Exact Mass678.27
IUPAC Name7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine
SMILESCC1=C(c2cccc(-c3cccc4oc5ccccc5c34)c2)N=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc3ccccc3c2)C1
InChIInChI=1S/C50H34N2O/c1-32-28-45(41-27-23-34-11-3-5-13-38(34)30-41)51-50(36-24-20-35(21-25-36)39-26-22-33-10-2-4-12-37(33)29-39)52-49(32)42-15-8-14-40(31-42)43-17-9-19-47-48(43)44-16-6-7-18-46(44)53-47/h2-27,29-31H,28H2,1H3
InChIKeyOTXVLQQDAGEIRG-UHFFFAOYSA-N
XLogP13.30
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine
CID 170296561
(7Z)-7-methyl-4-naphthalen-2-yl-2-[6-(3-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-8-(4-naphthalen-1-ylphenyl)-5,6-dihydro-1,3-diazocine
CID 174133293
2-(3-dibenzofuran-1-ylphenyl)-4-(6-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170016833
(7E)-2-dibenzofuran-1-yl-8-dibenzofuran-4-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocine
CID 170296058
2-dibenzofuran-1-yl-4-(4-naphthalen-2-ylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741628
2-dibenzofuran-1-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170927804
2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(2-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 171731179
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenylaniline
CID 166565631
2-naphthalen-2-yl-4-[6-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166742173
2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797575
N-(4-dibenzofuran-1-ylphenyl)-N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-4-phenylaniline
CID 166566303
2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine
CID 171731235

Frequently Asked Questions

What is the IUPAC name of 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine?
The IUPAC name of 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine (CID 170295610) is 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine.
What is the SMILES notation for 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine?
The canonical SMILES for 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine is CC1=C(c2cccc(-c3cccc4oc5ccccc5c34)c2)N=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc3ccccc3c2)C1.
What is the InChIKey of 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine?
The InChIKey is OTXVLQQDAGEIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-32-28-45(41-27-23-34-11-3-5-13-38(34)30-41)51-50(36-24-20-35(21-25-36)39-26-22-33-10-2-4-12-37(33)29-39)52-49(32)42-15-8-14-40(31-42)43-17-9-19-47-48(43)44-16-6-7-18-46(44)53-47/h2-27,29-31H,28H2,1H3.
What are the key properties of 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine?
7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine has a molecular weight of 678.84 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine is sourced from PubChem (CID 170295610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).