12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol

C39H36I2O7 — CID 163852181

IUPAC12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol
SMILESCOC.COc1ccc(O)cc1.COc1ccc2ccc(OC)c(C3c4cc(I)cc(I)c4Oc4ccc5ccc(OC)cc5c43)c2c1
InChIInChI=1S/C30H22I2O4.C7H8O2.C2H6O/c1-33-19-8-4-16-6-10-25(35-3)27(21(16)14-19)29-23-12-18(31)13-24(32)30(23)36-26-11-7-17-5-9-20(34-2)15-22(17)28(26)29;1-9-7-4-2-6(8)3-5-7;1-3-2/h4-15,29H,1-3H3;2-5,8H,1H3;1-2H3
InChIKeyOVHKAMSEGJHUDW-UHFFFAOYSA-N
MW870.52 g/mol
LogP10.18
Rot. Bonds5

About 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol

12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol (PubChem CID 163852181) has the molecular formula C39H36I2O7 and a molecular weight of 870.52 g/mol. Its IUPAC name is 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol.

Molecular Properties

Compound Name12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol
PubChem CID163852181
Molecular FormulaC39H36I2O7
Molecular Weight870.52 g/mol
Exact Mass870.06
IUPAC Name12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol
SMILESCOC.COc1ccc(O)cc1.COc1ccc2ccc(OC)c(C3c4cc(I)cc(I)c4Oc4ccc5ccc(OC)cc5c43)c2c1
InChIInChI=1S/C30H22I2O4.C7H8O2.C2H6O/c1-33-19-8-4-16-6-10-25(35-3)27(21(16)14-19)29-23-12-18(31)13-24(32)30(23)36-26-11-7-17-5-9-20(34-2)15-22(17)28(26)29;1-9-7-4-2-6(8)3-5-7;1-3-2/h4-15,29H,1-3H3;2-5,8H,1H3;1-2H3
InChIKeyOVHKAMSEGJHUDW-UHFFFAOYSA-N
XLogP10.18
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.52
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol?
The IUPAC name of 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol (CID 163852181) is 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol.
What is the SMILES notation for 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol?
The canonical SMILES for 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol is COC.COc1ccc(O)cc1.COc1ccc2ccc(OC)c(C3c4cc(I)cc(I)c4Oc4ccc5ccc(OC)cc5c43)c2c1.
What is the InChIKey of 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol?
The InChIKey is OVHKAMSEGJHUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22I2O4.C7H8O2.C2H6O/c1-33-19-8-4-16-6-10-25(35-3)27(21(16)14-19)29-23-12-18(31)13-24(32)30(23)36-26-11-7-17-5-9-20(34-2)15-22(17)28(26)29;1-9-7-4-2-6(8)3-5-7;1-3-2/h4-15,29H,1-3H3;2-5,8H,1H3;1-2H3.
What are the key properties of 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol?
12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol has a molecular weight of 870.52 g/mol, XLogP of 10.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,7-dimethoxynaphthalen-1-yl)-8,10-diiodo-2-methoxy-12H-benzo[a]xanthene;methoxymethane;4-methoxyphenol is sourced from PubChem (CID 163852181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).