bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate

C42H26Cl2O6 — CID 70561468

IUPACbis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate
SMILESO=C(Oc1c(Cl)ccc2ccccc12)Oc1c(Cl)ccc2ccccc12.O=C(Oc1cccc2ccccc12)Oc1cccc2ccccc12
InChIInChI=1S/C21H12Cl2O3.C21H14O3/c22-17-11-9-13-5-1-3-7-15(13)19(17)25-21(24)26-20-16-8-4-2-6-14(16)10-12-18(20)23;22-21(23-19-13-5-9-15-7-1-3-11-17(15)19)24-20-14-6-10-16-8-2-4-12-18(16)20/h1-12H;1-14H
InChIKeyDRVCLXHJFVELQB-UHFFFAOYSA-N
MW697.57 g/mol
LogP12.45
Rot. Bonds4

About bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate

bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate (PubChem CID 70561468) has the molecular formula C42H26Cl2O6 and a molecular weight of 697.57 g/mol. Its IUPAC name is bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate.

Molecular Properties

Compound Namebis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate
PubChem CID70561468
Molecular FormulaC42H26Cl2O6
Molecular Weight697.57 g/mol
Exact Mass696.11
IUPAC Namebis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate
SMILESO=C(Oc1c(Cl)ccc2ccccc12)Oc1c(Cl)ccc2ccccc12.O=C(Oc1cccc2ccccc12)Oc1cccc2ccccc12
InChIInChI=1S/C21H12Cl2O3.C21H14O3/c22-17-11-9-13-5-1-3-7-15(13)19(17)25-21(24)26-20-16-8-4-2-6-14(16)10-12-18(20)23;22-21(23-19-13-5-9-15-7-1-3-11-17(15)19)24-20-14-6-10-16-8-2-4-12-18(16)20/h1-12H;1-14H
InChIKeyDRVCLXHJFVELQB-UHFFFAOYSA-N
XLogP12.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.57
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
CID 91718772
naphthalen-1-yl 2-chloroacetate
CID 588968
chrysen-1-yl (2-methylphenyl) carbonate
CID 175197384
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
naphthalen-1-yl prop-2-enoate
CID 10192638
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
2-(2-chloronaphthalen-1-yl)oxypropanoic acid
CID 154144429
chrysen-1-yl (4-methylphenyl) carbonate
CID 175198162
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
naphthalen-1-yl N-methylcarbamate
CID 23447097
dinaphthalen-1-yl dodecanedioate
CID 14512922

Frequently Asked Questions

What is the IUPAC name of bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate?
The IUPAC name of bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate (CID 70561468) is bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate.
What is the SMILES notation for bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate?
The canonical SMILES for bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate is O=C(Oc1c(Cl)ccc2ccccc12)Oc1c(Cl)ccc2ccccc12.O=C(Oc1cccc2ccccc12)Oc1cccc2ccccc12.
What is the InChIKey of bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate?
The InChIKey is DRVCLXHJFVELQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O3.C21H14O3/c22-17-11-9-13-5-1-3-7-15(13)19(17)25-21(24)26-20-16-8-4-2-6-14(16)10-12-18(20)23;22-21(23-19-13-5-9-15-7-1-3-11-17(15)19)24-20-14-6-10-16-8-2-4-12-18(16)20/h1-12H;1-14H.
What are the key properties of bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate?
bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate has a molecular weight of 697.57 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate is sourced from PubChem (CID 70561468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).