4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol

C46H32O6 — CID 170276412

IUPAC4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol
SMILESOc1ccc(-c2cc(Cc3c4ccccc4c(-c4c(O)c(O)c(O)c(C5=CCC=CC=C5)c4O)c4ccccc34)c3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C46H32O6/c47-30-21-19-26(20-22-30)28-23-29(39-35-17-9-10-18-37(35)52-38(39)25-28)24-36-31-13-5-7-15-33(31)41(34-16-8-6-14-32(34)36)42-43(48)40(44(49)46(51)45(42)50)27-11-3-1-2-4-12-27/h1-3,5-23,25,47-51H,4,24H2
InChIKeyMVYBLJMZYSOPMU-UHFFFAOYSA-N
MW680.76 g/mol
LogP11.24
Rot. Bonds5

About 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol

4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol (PubChem CID 170276412) has the molecular formula C46H32O6 and a molecular weight of 680.76 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol
PubChem CID170276412
Molecular FormulaC46H32O6
Molecular Weight680.76 g/mol
Exact Mass680.22
IUPAC Name4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol
SMILESOc1ccc(-c2cc(Cc3c4ccccc4c(-c4c(O)c(O)c(O)c(C5=CCC=CC=C5)c4O)c4ccccc34)c3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C46H32O6/c47-30-21-19-26(20-22-30)28-23-29(39-35-17-9-10-18-37(35)52-38(39)25-28)24-36-31-13-5-7-15-33(31)41(34-16-8-6-14-32(34)36)42-43(48)40(44(49)46(51)45(42)50)27-11-3-1-2-4-12-27/h1-3,5-23,25,47-51H,4,24H2
InChIKeyMVYBLJMZYSOPMU-UHFFFAOYSA-N
XLogP11.24
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 511.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[10-(3-phenyldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 162140725
6-[10-[4-(3-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163829940
6-[10-(3-naphthalen-1-yldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 167074603
6-[10-[5-(7-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163891273
CID 174138536
CID 174138536
6-[8-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]dibenzofuran-2-yl]benzene-1,2,3,4,5-pentol
CID 160775990
CID 174138595
CID 174138595
3-phenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170249878
3-dibenzofuran-1-yl-1-[10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 167306847
CID 174009857
CID 174009857
6-[10-(1-dibenzofuran-2-yldibenzofuran-4-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 146650073
3-dibenzofuran-3-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249915

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol?
The IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol (CID 170276412) is 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol.
What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol?
The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol is Oc1ccc(-c2cc(Cc3c4ccccc4c(-c4c(O)c(O)c(O)c(C5=CCC=CC=C5)c4O)c4ccccc34)c3c(c2)oc2ccccc23)cc1.
What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol?
The InChIKey is MVYBLJMZYSOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32O6/c47-30-21-19-26(20-22-30)28-23-29(39-35-17-9-10-18-37(35)52-38(39)25-28)24-36-31-13-5-7-15-33(31)41(34-16-8-6-14-32(34)36)42-43(48)40(44(49)46(51)45(42)50)27-11-3-1-2-4-12-27/h1-3,5-23,25,47-51H,4,24H2.
What are the key properties of 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol?
4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol has a molecular weight of 680.76 g/mol, XLogP of 11.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,4,6-trien-1-yl-6-[10-[[3-(4-hydroxyphenyl)dibenzofuran-1-yl]methyl]anthracen-9-yl]benzene-1,2,3,5-tetrol is sourced from PubChem (CID 170276412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).