bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate

C48H50N4O4 — CID 139713541

IUPACbis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
SMILESCN(C)c1ccc(C(OC(=O)C(=O)OC(c2ccccc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C48H50N4O4/c1-49(2)41-27-19-37(20-28-41)47(35-15-11-9-12-16-35,38-21-29-42(30-22-38)50(3)4)55-45(53)46(54)56-48(36-17-13-10-14-18-36,39-23-31-43(32-24-39)51(5)6)40-25-33-44(34-26-40)52(7)8/h9-34H,1-8H3
InChIKeyOIULGKFBVIKQJU-UHFFFAOYSA-N
MW746.95 g/mol
LogP8.32
Rot. Bonds12

About bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate

bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate (PubChem CID 139713541) has the molecular formula C48H50N4O4 and a molecular weight of 746.95 g/mol. Its IUPAC name is bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate.

Molecular Properties

Compound Namebis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
PubChem CID139713541
Molecular FormulaC48H50N4O4
Molecular Weight746.95 g/mol
Exact Mass746.38
IUPAC Namebis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
SMILESCN(C)c1ccc(C(OC(=O)C(=O)OC(c2ccccc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C48H50N4O4/c1-49(2)41-27-19-37(20-28-41)47(35-15-11-9-12-16-35,38-21-29-42(30-22-38)50(3)4)55-45(53)46(54)56-48(36-17-13-10-14-18-36,39-23-31-43(32-24-39)51(5)6)40-25-33-44(34-26-40)52(7)8/h9-34H,1-8H3
InChIKeyOIULGKFBVIKQJU-UHFFFAOYSA-N
XLogP8.32
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[[3-(dimethylamino)phenyl]-diphenylmethyl] acetate
CID 45257419
[[4-(dimethylamino)phenyl]-diphenylmethyl]peroxy 4-(dimethylamino)benzenecarboperoxoate
CID 57362147
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
ditrityl but-2-enedioate
CID 54115376
ethane;isocyanic acid;trityl 2-methylprop-2-enoate
CID 174509512
3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid
CID 131667761
bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanol
CID 15868831
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-diphenylmethanol
CID 11036914
N,N-dimethylaniline;methanol
CID 143205399
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate?
The IUPAC name of bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate (CID 139713541) is bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate.
What is the SMILES notation for bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate?
The canonical SMILES for bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate is CN(C)c1ccc(C(OC(=O)C(=O)OC(c2ccccc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)(c2ccccc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate?
The InChIKey is OIULGKFBVIKQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N4O4/c1-49(2)41-27-19-37(20-28-41)47(35-15-11-9-12-16-35,38-21-29-42(30-22-38)50(3)4)55-45(53)46(54)56-48(36-17-13-10-14-18-36,39-23-31-43(32-24-39)51(5)6)40-25-33-44(34-26-40)52(7)8/h9-34H,1-8H3.
What are the key properties of bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate?
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate has a molecular weight of 746.95 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate is sourced from PubChem (CID 139713541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).