2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine

C53H34N2O — CID 170212070

IUPAC2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine
SMILESC1=C(c2ccccc2)N=C(c2ccc3ccccc3c2)N=C(c2cccc3c2oc2c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc4cc23)C1
InChIInChI=1S/C53H34N2O/c1-3-12-34(13-4-1)38-23-24-40-31-42(26-25-39(40)30-38)50-44-19-10-9-18-41(44)33-47-45-20-11-21-46(51(45)56-52(47)50)49-29-28-48(36-15-5-2-6-16-36)54-53(55-49)43-27-22-35-14-7-8-17-37(35)32-43/h1-28,30-33H,29H2
InChIKeyOMUIVFRXPLTPMY-UHFFFAOYSA-N
MW714.87 g/mol
LogP14.06
Rot. Bonds5

About 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine

2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine (PubChem CID 170212070) has the molecular formula C53H34N2O and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine.

Molecular Properties

Compound Name2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine
PubChem CID170212070
Molecular FormulaC53H34N2O
Molecular Weight714.87 g/mol
Exact Mass714.27
IUPAC Name2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine
SMILESC1=C(c2ccccc2)N=C(c2ccc3ccccc3c2)N=C(c2cccc3c2oc2c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc4cc23)C1
InChIInChI=1S/C53H34N2O/c1-3-12-34(13-4-1)38-23-24-40-31-42(26-25-39(40)30-38)50-44-19-10-9-18-41(44)33-47-45-20-11-21-46(51(45)56-52(47)50)49-29-28-48(36-15-5-2-6-16-36)54-53(55-49)43-27-22-35-14-7-8-17-37(35)32-43/h1-28,30-33H,29H2
InChIKeyOMUIVFRXPLTPMY-UHFFFAOYSA-N
XLogP14.06
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dinaphthalen-2-yl-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
CID 170212090
2-naphthalen-2-yl-4-phenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
CID 170213573
2,4-diphenyl-6-[4-[6-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]phenyl]-1,3,5-triazine
CID 176755150
2-naphthalen-2-yl-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-1,3,5-triazine
CID 170211717
6-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 88568957
5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine
CID 170212093
2,4-dinaphthalen-2-yl-6-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 170212995
7-dibenzofuran-1-yl-2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-5H-1,3-diazepine
CID 170301964
2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
CID 170213535
6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran;6-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;6-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 163656453
4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine
CID 170291103
N-naphthalen-2-yl-N-(4-phenylphenyl)-6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-amine
CID 169296395

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine?
The IUPAC name of 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine (CID 170212070) is 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine.
What is the SMILES notation for 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine?
The canonical SMILES for 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine is C1=C(c2ccccc2)N=C(c2ccc3ccccc3c2)N=C(c2cccc3c2oc2c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc4cc23)C1.
What is the InChIKey of 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine?
The InChIKey is OMUIVFRXPLTPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2O/c1-3-12-34(13-4-1)38-23-24-40-31-42(26-25-39(40)30-38)50-44-19-10-9-18-41(44)33-47-45-20-11-21-46(51(45)56-52(47)50)49-29-28-48(36-15-5-2-6-16-36)54-53(55-49)43-27-22-35-14-7-8-17-37(35)32-43/h1-28,30-33H,29H2.
What are the key properties of 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine?
2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine has a molecular weight of 714.87 g/mol, XLogP of 14.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine is sourced from PubChem (CID 170212070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).