4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine

C48H36N2O2 — CID 166744128

IUPAC4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine
SMILESC1=CC(c2ccc(-c3ccc4oc5ccccc5c4c3)c3oc4ccccc4c23)CC(C2CCC/C(c3ccccc3)=N\C(c3ccccc3)=N/2)=C1
InChIInChI=1S/C48H36N2O2/c1-3-13-31(14-4-1)41-21-12-22-42(50-48(49-41)32-15-5-2-6-16-32)35-18-11-17-33(29-35)36-26-27-37(47-46(36)39-20-8-10-24-44(39)52-47)34-25-28-45-40(30-34)38-19-7-9-23-43(38)51-45/h1-11,13-20,23-28,30,33,42H,12,21-22,29H2/b49-41+,50-48-
InChIKeyBNRUDAHFONJZAT-ZCHJXZEWSA-N
MW672.83 g/mol
LogP12.61
Rot. Bonds5

About 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine

4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine (PubChem CID 166744128) has the molecular formula C48H36N2O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine.

Molecular Properties

Compound Name4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine
PubChem CID166744128
Molecular FormulaC48H36N2O2
Molecular Weight672.83 g/mol
Exact Mass672.28
IUPAC Name4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine
SMILESC1=CC(c2ccc(-c3ccc4oc5ccccc5c4c3)c3oc4ccccc4c23)CC(C2CCC/C(c3ccccc3)=N\C(c3ccccc3)=N/2)=C1
InChIInChI=1S/C48H36N2O2/c1-3-13-31(14-4-1)41-21-12-22-42(50-48(49-41)32-15-5-2-6-16-32)35-18-11-17-33(29-35)36-26-27-37(47-46(36)39-20-8-10-24-44(39)52-47)34-25-28-45-40(30-34)38-19-7-9-23-43(38)51-45/h1-11,13-20,23-28,30,33,42H,12,21-22,29H2/b49-41+,50-48-
InChIKeyBNRUDAHFONJZAT-ZCHJXZEWSA-N
XLogP12.61
TPSA51.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine with MolForge

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Related Compounds

6-(6-dibenzofuran-2-yldibenzofuran-2-yl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166961200
2-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077854
2-dibenzofuran-4-yl-4-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155077824
2-dibenzofuran-1-yl-4-(6-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 148787787
2-dibenzofuran-2-yl-4-(6-dibenzofuran-1-yl-5,6-dihydronaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170145555
2-dibenzofuran-2-yl-4-phenyl-6-[4-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742723
2-[6-dibenzofuran-2-yl-4-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156575051
4-dibenzofuran-1-yl-6-(7-dibenzofuran-4-yldibenzofuran-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 166961083
2-(6-dibenzofuran-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 146519914
2-(2-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402367
4-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine;4-dibenzofuran-3-yl-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine;N-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157296269
2-dibenzofuran-2-yl-4-[3-[4-(3,5-diphenylphenyl)dibenzofuran-1-yl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine
CID 166743068

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine?
The IUPAC name of 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine (CID 166744128) is 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine.
What is the SMILES notation for 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine?
The canonical SMILES for 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine is C1=CC(c2ccc(-c3ccc4oc5ccccc5c4c3)c3oc4ccccc4c23)CC(C2CCC/C(c3ccccc3)=N\C(c3ccccc3)=N/2)=C1.
What is the InChIKey of 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine?
The InChIKey is BNRUDAHFONJZAT-ZCHJXZEWSA-N. The full InChI is InChI=1S/C48H36N2O2/c1-3-13-31(14-4-1)41-21-12-22-42(50-48(49-41)32-15-5-2-6-16-32)35-18-11-17-33(29-35)36-26-27-37(47-46(36)39-20-8-10-24-44(39)52-47)34-25-28-45-40(30-34)38-19-7-9-23-43(38)51-45/h1-11,13-20,23-28,30,33,42H,12,21-22,29H2/b49-41+,50-48-.
What are the key properties of 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine?
4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine has a molecular weight of 672.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine is sourced from PubChem (CID 166744128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).