bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene

C34H36Cl4O8 — CID 139040001

IUPACbis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
SMILESCOc1ccc(OC)c2c1-c1c(OC)ccc(OC)c1-c1c(OC)ccc(OC)c1-c1c(OC)ccc(OC)c1-2.ClCCl.ClCCl
InChIInChI=1S/C32H32O8.2CH2Cl2/c1-33-17-9-10-18(34-2)26-25(17)27-19(35-3)11-12-20(36-4)29(27)31-23(39-7)15-16-24(40-8)32(31)30-22(38-6)14-13-21(37-5)28(26)30;2*2-1-3/h9-16H,1-8H3;2*1H2/b27-25-,28-26-,31-29-,32-30-;;
InChIKeyKQDJGKOTSWSOPT-IWJNXKDFSA-N
MW714.47 g/mol
LogP9.58
Rot. Bonds8

About bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene

bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene (PubChem CID 139040001) has the molecular formula C34H36Cl4O8 and a molecular weight of 714.47 g/mol. Its IUPAC name is bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene.

Molecular Properties

Compound Namebis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
PubChem CID139040001
Molecular FormulaC34H36Cl4O8
Molecular Weight714.47 g/mol
Exact Mass712.12
IUPAC Namebis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
SMILESCOc1ccc(OC)c2c1-c1c(OC)ccc(OC)c1-c1c(OC)ccc(OC)c1-c1c(OC)ccc(OC)c1-2.ClCCl.ClCCl
InChIInChI=1S/C32H32O8.2CH2Cl2/c1-33-17-9-10-18(34-2)26-25(17)27-19(35-3)11-12-20(36-4)29(27)31-23(39-7)15-16-24(40-8)32(31)30-22(38-6)14-13-21(37-5)28(26)30;2*2-1-3/h9-16H,1-8H3;2*1H2/b27-25-,28-26-,31-29-,32-30-;;
InChIKeyKQDJGKOTSWSOPT-IWJNXKDFSA-N
XLogP9.58
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.47
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene?
The IUPAC name of bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene (CID 139040001) is bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene.
What is the SMILES notation for bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene?
The canonical SMILES for bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene is COc1ccc(OC)c2c1-c1c(OC)ccc(OC)c1-c1c(OC)ccc(OC)c1-c1c(OC)ccc(OC)c1-2.ClCCl.ClCCl.
What is the InChIKey of bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene?
The InChIKey is KQDJGKOTSWSOPT-IWJNXKDFSA-N. The full InChI is InChI=1S/C32H32O8.2CH2Cl2/c1-33-17-9-10-18(34-2)26-25(17)27-19(35-3)11-12-20(36-4)29(27)31-23(39-7)15-16-24(40-8)32(31)30-22(38-6)14-13-21(37-5)28(26)30;2*2-1-3/h9-16H,1-8H3;2*1H2/b27-25-,28-26-,31-29-,32-30-;;.
What are the key properties of bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene?
bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene has a molecular weight of 714.47 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene is sourced from PubChem (CID 139040001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).