7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol

C38H22O8 — CID 170244051

IUPAC7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol
SMILESOc1c(O)c(O)c2c(O)c(-c3ccc4ccc5c(-c6cccc7oc8ccccc8c67)ccc6ccc3c4c65)c(O)c(O)c2c1O
InChIInChI=1S/C38H22O8/c39-32-29(33(40)34(41)31-30(32)35(42)37(44)38(45)36(31)43)22-15-11-17-9-13-20-18(12-8-16-10-14-21(22)27(17)26(16)20)19-5-3-7-25-28(19)23-4-1-2-6-24(23)46-25/h1-15,39-45H
InChIKeyMZPYGIWRWVJPRC-UHFFFAOYSA-N
MW606.59 g/mol
LogP8.91
Rot. Bonds2

About 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol

7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol (PubChem CID 170244051) has the molecular formula C38H22O8 and a molecular weight of 606.59 g/mol. Its IUPAC name is 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol.

Molecular Properties

Compound Name7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol
PubChem CID170244051
Molecular FormulaC38H22O8
Molecular Weight606.59 g/mol
Exact Mass606.13
IUPAC Name7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol
SMILESOc1c(O)c(O)c2c(O)c(-c3ccc4ccc5c(-c6cccc7oc8ccccc8c67)ccc6ccc3c4c65)c(O)c(O)c2c1O
InChIInChI=1S/C38H22O8/c39-32-29(33(40)34(41)31-30(32)35(42)37(44)38(45)36(31)43)22-15-11-17-9-13-20-18(12-8-16-10-14-21(22)27(17)26(16)20)19-5-3-7-25-28(19)23-4-1-2-6-24(23)46-25/h1-15,39-45H
InChIKeyMZPYGIWRWVJPRC-UHFFFAOYSA-N
XLogP8.91
TPSA154.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 58.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

8-[4-(8-dibenzofuran-4-ylpyren-1-yl)-2,3,5,6-tetrahydroxyphenyl]naphthalene-1,2,3,4,5,6-hexol
CID 163496092
1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155454341
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 170658120
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
6-[4-(10-dibenzofuran-1-ylanthracen-9-yl)naphthalen-1-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712329
2-[10-(5-dibenzofuran-1-ylnaphthalen-1-yl)anthracen-9-yl]-3,5,6-trimethylbenzene-1,4-diol
CID 145126487
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
9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163573401
6-[10-[5-(7-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163891273
1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran
CID 169035291
1-(5-naphthalen-1-yl-8-phenylbenzo[10]annulen-12-yl)dibenzofuran
CID 171421142

Frequently Asked Questions

What is the IUPAC name of 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol?
The IUPAC name of 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol (CID 170244051) is 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol.
What is the SMILES notation for 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol?
The canonical SMILES for 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol is Oc1c(O)c(O)c2c(O)c(-c3ccc4ccc5c(-c6cccc7oc8ccccc8c67)ccc6ccc3c4c65)c(O)c(O)c2c1O.
What is the InChIKey of 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol?
The InChIKey is MZPYGIWRWVJPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O8/c39-32-29(33(40)34(41)31-30(32)35(42)37(44)38(45)36(31)43)22-15-11-17-9-13-20-18(12-8-16-10-14-21(22)27(17)26(16)20)19-5-3-7-25-28(19)23-4-1-2-6-24(23)46-25/h1-15,39-45H.
What are the key properties of 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol?
7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol has a molecular weight of 606.59 g/mol, XLogP of 8.91, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol is sourced from PubChem (CID 170244051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).