4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran

C48H34O2 — CID 143424137

IUPAC4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran
SMILESC=C/C=C(\C=C/C)c1cc(-c2cccc3c2oc2ccccc23)c2ccc3ccc(-c4cccc5c4oc4ccccc45)c(C)ccc1c2c3
InChIInChI=1S/C48H34O2/c1-4-12-32(13-5-2)42-29-44(41-19-11-18-40-37-15-7-9-21-46(37)50-48(40)41)35-27-24-31-23-26-33(30(3)22-25-34(42)43(35)28-31)38-16-10-17-39-36-14-6-8-20-45(36)49-47(38)39/h4-29H,1H2,2-3H3/b13-5-,25-22-,26-23-,30-22-,31-23-,32-12+,33-26+,33-30+,34-25-
InChIKeyDWSMWOFZOXYQRX-JPLYNWHUSA-N
MW642.80 g/mol
LogP14.14
Rot. Bonds5

About 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran

4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran (PubChem CID 143424137) has the molecular formula C48H34O2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran.

Molecular Properties

Compound Name4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran
PubChem CID143424137
Molecular FormulaC48H34O2
Molecular Weight642.80 g/mol
Exact Mass642.26
IUPAC Name4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran
SMILESC=C/C=C(\C=C/C)c1cc(-c2cccc3c2oc2ccccc23)c2ccc3ccc(-c4cccc5c4oc4ccccc45)c(C)ccc1c2c3
InChIInChI=1S/C48H34O2/c1-4-12-32(13-5-2)42-29-44(41-19-11-18-40-37-15-7-9-21-46(37)50-48(40)41)35-27-24-31-23-26-33(30(3)22-25-34(42)43(35)28-31)38-16-10-17-39-36-14-6-8-20-45(36)49-47(38)39/h4-29H,1H2,2-3H3/b13-5-,25-22-,26-23-,30-22-,31-23-,32-12+,33-26+,33-30+,34-25-
InChIKeyDWSMWOFZOXYQRX-JPLYNWHUSA-N
XLogP14.14
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran with MolForge

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Related Compounds

4-[3-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]dibenzofuran
CID 142505023
1-dibenzofuran-4-yl-4-(1-methyldibenzofuran-4-yl)dibenzofuran
CID 153447937
1-(4-dibenzofuran-4-yldibenzofuran-1-yl)-4-methyldibenzofuran
CID 153447877
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
4-(11-dibenzofuran-4-yl-6,7-dimethyltriphenylen-2-yl)dibenzofuran
CID 144568493
(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 155730533
1-[3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenyl]-4-methyldibenzofuran
CID 142519053
2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167152146
2-bromo-6-(2-methylphenyl)dibenzofuran
CID 130421075
6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 144918744
N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
CID 167257270
4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene
CID 144640238

Frequently Asked Questions

What is the IUPAC name of 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran?
The IUPAC name of 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran (CID 143424137) is 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran.
What is the SMILES notation for 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran?
The canonical SMILES for 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran is C=C/C=C(\C=C/C)c1cc(-c2cccc3c2oc2ccccc23)c2ccc3ccc(-c4cccc5c4oc4ccccc45)c(C)ccc1c2c3.
What is the InChIKey of 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran?
The InChIKey is DWSMWOFZOXYQRX-JPLYNWHUSA-N. The full InChI is InChI=1S/C48H34O2/c1-4-12-32(13-5-2)42-29-44(41-19-11-18-40-37-15-7-9-21-46(37)50-48(40)41)35-27-24-31-23-26-33(30(3)22-25-34(42)43(35)28-31)38-16-10-17-39-36-14-6-8-20-45(36)49-47(38)39/h4-29H,1H2,2-3H3/b13-5-,25-22-,26-23-,30-22-,31-23-,32-12+,33-26+,33-30+,34-25-.
What are the key properties of 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran?
4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran has a molecular weight of 642.80 g/mol, XLogP of 14.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-dibenzofuran-4-yl-7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-11-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(15),2,4(16),5,7,9,11,13-octaenyl]dibenzofuran is sourced from PubChem (CID 143424137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).