3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol

C37H24O5 — CID 170279692

IUPAC3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol
SMILESCc1c(O)c(O)c(-c2c3ccccc3c(-c3cccc4c3oc3c5ccccc5ccc43)c3ccccc23)c(O)c1O
InChIInChI=1S/C37H24O5/c1-19-32(38)34(40)31(35(41)33(19)39)30-24-13-6-4-11-22(24)29(23-12-5-7-14-25(23)30)28-16-8-15-26-27-18-17-20-9-2-3-10-21(20)36(27)42-37(26)28/h2-18,38-41H,1H3
InChIKeyHQDYUWYRGKJTAW-UHFFFAOYSA-N
MW548.59 g/mol
LogP9.51
Rot. Bonds2

About 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol

3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol (PubChem CID 170279692) has the molecular formula C37H24O5 and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol
PubChem CID170279692
Molecular FormulaC37H24O5
Molecular Weight548.59 g/mol
Exact Mass548.16
IUPAC Name3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol
SMILESCc1c(O)c(O)c(-c2c3ccccc3c(-c3cccc4c3oc3c5ccccc5ccc43)c3ccccc23)c(O)c1O
InChIInChI=1S/C37H24O5/c1-19-32(38)34(40)31(35(41)33(19)39)30-24-13-6-4-11-22(24)29(23-12-5-7-14-25(23)30)28-16-8-15-26-27-18-17-20-9-2-3-10-21(20)36(27)42-37(26)28/h2-18,38-41H,1H3
InChIKeyHQDYUWYRGKJTAW-UHFFFAOYSA-N
XLogP9.51
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

10-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 135183312
10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
10-[10-(6-methyl-5,6-dihydronaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 135183307
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
3-hydroxy-4-methylbenzo[h]chromen-2-one
CID 154018255
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 142315579
6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163666775
10-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-3-yl]naphtho[1,2-b][1]benzofuran
CID 122426429
10-[(2-methylphenyl)methyl]naphtho[1,2-b][1]benzofuran
CID 157274669
10-(4-bromonaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 118616472
8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol
CID 163832230

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol?
The IUPAC name of 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol (CID 170279692) is 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol.
What is the SMILES notation for 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol?
The canonical SMILES for 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol is Cc1c(O)c(O)c(-c2c3ccccc3c(-c3cccc4c3oc3c5ccccc5ccc43)c3ccccc23)c(O)c1O.
What is the InChIKey of 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol?
The InChIKey is HQDYUWYRGKJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24O5/c1-19-32(38)34(40)31(35(41)33(19)39)30-24-13-6-4-11-22(24)29(23-12-5-7-14-25(23)30)28-16-8-15-26-27-18-17-20-9-2-3-10-21(20)36(27)42-37(26)28/h2-18,38-41H,1H3.
What are the key properties of 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol?
3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol has a molecular weight of 548.59 g/mol, XLogP of 9.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol is sourced from PubChem (CID 170279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).