azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene

C64H64Cl4N4O4 — CID 175425723

IUPACazane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene
SMILESCC(C)=C(C)C.N.N.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/2C29H23Cl2NO2.C6H12.2H3N/c2*30-25-18-20-19-32(17-16-24(20)27(31)26(25)28(33)34)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-5(2)6(3)4;;/h2*1-15,18H,16-17,19H2,(H,33,34);1-4H3;2*1H3
InChIKeyMEBNOIRHMYEGRB-UHFFFAOYSA-N
MW1095.05 g/mol
LogP16.77
Rot. Bonds10

About azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene

azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene (PubChem CID 175425723) has the molecular formula C64H64Cl4N4O4 and a molecular weight of 1095.05 g/mol. Its IUPAC name is azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene.

Molecular Properties

Compound Nameazane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene
PubChem CID175425723
Molecular FormulaC64H64Cl4N4O4
Molecular Weight1095.05 g/mol
Exact Mass1092.37
IUPAC Nameazane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene
SMILESCC(C)=C(C)C.N.N.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/2C29H23Cl2NO2.C6H12.2H3N/c2*30-25-18-20-19-32(17-16-24(20)27(31)26(25)28(33)34)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-5(2)6(3)4;;/h2*1-15,18H,16-17,19H2,(H,33,34);1-4H3;2*1H3
InChIKeyMEBNOIRHMYEGRB-UHFFFAOYSA-N
XLogP16.77
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.05
LogP ≤ 516.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene?
The IUPAC name of azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene (CID 175425723) is azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene.
What is the SMILES notation for azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene?
The canonical SMILES for azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene is CC(C)=C(C)C.N.N.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene?
The InChIKey is MEBNOIRHMYEGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H23Cl2NO2.C6H12.2H3N/c2*30-25-18-20-19-32(17-16-24(20)27(31)26(25)28(33)34)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-5(2)6(3)4;;/h2*1-15,18H,16-17,19H2,(H,33,34);1-4H3;2*1H3.
What are the key properties of azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene?
azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene has a molecular weight of 1095.05 g/mol, XLogP of 16.77, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene is sourced from PubChem (CID 175425723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).