8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol

C44H26O11 — CID 163496092

IUPAC8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol
SMILESOc1cc(-c2c(O)c(O)c(-c3ccc4ccc5ccc(-c6cccc7c6oc6ccccc67)c6ccc3c4c56)c(O)c2O)c2c(O)c(O)c(O)c(O)c2c1O
InChIInChI=1S/C44H26O11/c45-27-16-26(31-34(35(27)46)41(52)43(54)42(53)36(31)47)33-39(50)37(48)32(38(49)40(33)51)23-13-11-18-9-8-17-10-12-19(21-14-15-22(23)30(18)29(17)21)24-5-3-6-25-20-4-1-2-7-28(20)55-44(24)25/h1-16,45-54H
InChIKeyNSQGXAKZMBXEMR-UHFFFAOYSA-N
MW730.68 g/mol
LogP9.69
Rot. Bonds3

About 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol

8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol (PubChem CID 163496092) has the molecular formula C44H26O11 and a molecular weight of 730.68 g/mol. Its IUPAC name is 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol
PubChem CID163496092
Molecular FormulaC44H26O11
Molecular Weight730.68 g/mol
Exact Mass730.15
IUPAC Name8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol
SMILESOc1cc(-c2c(O)c(O)c(-c3ccc4ccc5ccc(-c6cccc7c6oc6ccccc67)c6ccc3c4c56)c(O)c2O)c2c(O)c(O)c(O)c(O)c2c1O
InChIInChI=1S/C44H26O11/c45-27-16-26(31-34(35(27)46)41(52)43(54)42(53)36(31)47)33-39(50)37(48)32(38(49)40(33)51)23-13-11-18-9-8-17-10-12-19(21-14-15-22(23)30(18)29(17)21)24-5-3-6-25-20-4-1-2-7-28(20)55-44(24)25/h1-16,45-54H
InChIKeyNSQGXAKZMBXEMR-UHFFFAOYSA-N
XLogP9.69
TPSA215.44 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500730.68
LogP ≤ 59.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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_3', 'substructure': 'N/A'}

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Related Compounds

7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol
CID 170244051
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
4-[4-[10-(1-benzofuran-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 177094657
4-[4-(10-phenanthren-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 58194573
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171575655
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 163590841
1-(6-dibenzofuran-4-ylpyren-2-yl)-9H-carbazole
CID 143424118

Frequently Asked Questions

What is the IUPAC name of 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol?
The IUPAC name of 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol (CID 163496092) is 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol.
What is the SMILES notation for 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol?
The canonical SMILES for 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol is Oc1cc(-c2c(O)c(O)c(-c3ccc4ccc5ccc(-c6cccc7c6oc6ccccc67)c6ccc3c4c56)c(O)c2O)c2c(O)c(O)c(O)c(O)c2c1O.
What is the InChIKey of 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol?
The InChIKey is NSQGXAKZMBXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O11/c45-27-16-26(31-34(35(27)46)41(52)43(54)42(53)36(31)47)33-39(50)37(48)32(38(49)40(33)51)23-13-11-18-9-8-17-10-12-19(21-14-15-22(23)30(18)29(17)21)24-5-3-6-25-20-4-1-2-7-28(20)55-44(24)25/h1-16,45-54H.
What are the key properties of 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol?
8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol has a molecular weight of 730.68 g/mol, XLogP of 9.69, 3 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 163496092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).