(2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine

C54H45N3O — CID 118123093

IUPAC(2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine
SMILESC=C1/C=C(c2cccc(CN3NC(c4ccccc4)=CC3c3ccccc3)c2)\C=C/N(C2=CC(c3ccc4c(c3)oc3ccccc34)=C(C)CC2C)c2ccccc21
InChIInChI=1S/C54H45N3O/c1-36-29-38(3)51(33-48(36)44-25-26-47-46-22-11-13-24-53(46)58-54(47)32-44)56-28-27-43(30-37(2)45-21-10-12-23-50(45)56)42-20-14-15-39(31-42)35-57-52(41-18-8-5-9-19-41)34-49(55-57)40-16-6-4-7-17-40/h4-28,30-34,38,52,55H,2,29,35H2,1,3H3/b28-27-,43-30+
InChIKeyWLLCBBDLESOHDG-SQPUHREASA-N
MW751.97 g/mol
LogP13.52
Rot. Bonds7

About (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine

(2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine (PubChem CID 118123093) has the molecular formula C54H45N3O and a molecular weight of 751.97 g/mol. Its IUPAC name is (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine.

Molecular Properties

Compound Name(2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine
PubChem CID118123093
Molecular FormulaC54H45N3O
Molecular Weight751.97 g/mol
Exact Mass751.36
IUPAC Name(2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine
SMILESC=C1/C=C(c2cccc(CN3NC(c4ccccc4)=CC3c3ccccc3)c2)\C=C/N(C2=CC(c3ccc4c(c3)oc3ccccc34)=C(C)CC2C)c2ccccc21
InChIInChI=1S/C54H45N3O/c1-36-29-38(3)51(33-48(36)44-25-26-47-46-22-11-13-24-53(46)58-54(47)32-44)56-28-27-43(30-37(2)45-21-10-12-23-50(45)56)42-20-14-15-39(31-42)35-57-52(41-18-8-5-9-19-41)34-49(55-57)40-16-6-4-7-17-40/h4-28,30-34,38,52,55H,2,29,35H2,1,3H3/b28-27-,43-30+
InChIKeyWLLCBBDLESOHDG-SQPUHREASA-N
XLogP13.52
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine with MolForge

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Related Compounds

3-[(2Z,4E)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-4-yl]-9-phenylcarbazole
CID 129022065
3-[3-(2,2-dimethylpropyl)phenyl]dibenzofuran
CID 156573505
2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine
CID 129022103
3-(2-fluorophenyl)dibenzofuran
CID 176831249
3-(2-chloro-6-phenylphenyl)dibenzofuran
CID 170666298
12-[4-(4-dibenzofuran-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155450612
3-benzyldibenzofuran;hydrazine;methanimine
CID 142504911
9-[2-(4-dibenzofuran-3-ylphenyl)phenyl]-1-phenylcarbazole
CID 166037266
7-[10-(2-phenylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 170654309
3-(3-methylphenyl)dibenzofuran
CID 70924364
9-[9-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]carbazole
CID 166961329
3-dibenzofuran-3-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 165007385

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine?
The IUPAC name of (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine (CID 118123093) is (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine.
What is the SMILES notation for (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine?
The canonical SMILES for (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine is C=C1/C=C(c2cccc(CN3NC(c4ccccc4)=CC3c3ccccc3)c2)\C=C/N(C2=CC(c3ccc4c(c3)oc3ccccc34)=C(C)CC2C)c2ccccc21.
What is the InChIKey of (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine?
The InChIKey is WLLCBBDLESOHDG-SQPUHREASA-N. The full InChI is InChI=1S/C54H45N3O/c1-36-29-38(3)51(33-48(36)44-25-26-47-46-22-11-13-24-53(46)58-54(47)32-44)56-28-27-43(30-37(2)45-21-10-12-23-50(45)56)42-20-14-15-39(31-42)35-57-52(41-18-8-5-9-19-41)34-49(55-57)40-16-6-4-7-17-40/h4-28,30-34,38,52,55H,2,29,35H2,1,3H3/b28-27-,43-30+.
What are the key properties of (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine?
(2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine has a molecular weight of 751.97 g/mol, XLogP of 13.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-(3-dibenzofuran-3-yl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-4-[3-[(3,5-diphenyl-1,3-dihydropyrazol-2-yl)methyl]phenyl]-6-methylidene-1-benzazocine is sourced from PubChem (CID 118123093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).