3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium

C57H62Cl4N2O4 — CID 139091945

IUPAC3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1cc2ccccc2c(-c2c(C(=O)O)c(-c3c(C)cc(C(C)(C)C)cc3C)cc3ccccc23)c1C(=O)[O-].ClCCl.ClCCl.c1cc(N2CCCC2)cc[nH+]1
InChIInChI=1S/C46H46O4.C9H12N2.2CH2Cl2/c1-25-19-31(45(5,6)7)20-26(2)37(25)35-23-29-15-11-13-17-33(29)39(41(35)43(47)48)40-34-18-14-12-16-30(34)24-36(42(40)44(49)50)38-27(3)21-32(22-28(38)4)46(8,9)10;1-2-8-11(7-1)9-3-5-10-6-4-9;2*2-1-3/h11-24H,1-10H3,(H,47,48)(H,49,50);3-6H,1-2,7-8H2;2*1H2
InChIKeyWRPBASARPNOBBX-UHFFFAOYSA-N
MW980.95 g/mol
LogP14.83
Rot. Bonds6

About 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium

3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium (PubChem CID 139091945) has the molecular formula C57H62Cl4N2O4 and a molecular weight of 980.95 g/mol. Its IUPAC name is 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium.

Molecular Properties

Compound Name3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium
PubChem CID139091945
Molecular FormulaC57H62Cl4N2O4
Molecular Weight980.95 g/mol
Exact Mass978.35
IUPAC Name3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1cc2ccccc2c(-c2c(C(=O)O)c(-c3c(C)cc(C(C)(C)C)cc3C)cc3ccccc23)c1C(=O)[O-].ClCCl.ClCCl.c1cc(N2CCCC2)cc[nH+]1
InChIInChI=1S/C46H46O4.C9H12N2.2CH2Cl2/c1-25-19-31(45(5,6)7)20-26(2)37(25)35-23-29-15-11-13-17-33(29)39(41(35)43(47)48)40-34-18-14-12-16-30(34)24-36(42(40)44(49)50)38-27(3)21-32(22-28(38)4)46(8,9)10;1-2-8-11(7-1)9-3-5-10-6-4-9;2*2-1-3/h11-24H,1-10H3,(H,47,48)(H,49,50);3-6H,1-2,7-8H2;2*1H2
InChIKeyWRPBASARPNOBBX-UHFFFAOYSA-N
XLogP14.83
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.95
LogP ≤ 514.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium?
The IUPAC name of 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium (CID 139091945) is 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium.
What is the SMILES notation for 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium?
The canonical SMILES for 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium is Cc1cc(C(C)(C)C)cc(C)c1-c1cc2ccccc2c(-c2c(C(=O)O)c(-c3c(C)cc(C(C)(C)C)cc3C)cc3ccccc23)c1C(=O)[O-].ClCCl.ClCCl.c1cc(N2CCCC2)cc[nH+]1.
What is the InChIKey of 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium?
The InChIKey is WRPBASARPNOBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O4.C9H12N2.2CH2Cl2/c1-25-19-31(45(5,6)7)20-26(2)37(25)35-23-29-15-11-13-17-33(29)39(41(35)43(47)48)40-34-18-14-12-16-30(34)24-36(42(40)44(49)50)38-27(3)21-32(22-28(38)4)46(8,9)10;1-2-8-11(7-1)9-3-5-10-6-4-9;2*2-1-3/h11-24H,1-10H3,(H,47,48)(H,49,50);3-6H,1-2,7-8H2;2*1H2.
What are the key properties of 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium?
3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium has a molecular weight of 980.95 g/mol, XLogP of 14.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium is sourced from PubChem (CID 139091945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).