CID 158921638

C79H96B2Cl4N22 — CID 158921638

IUPAC—
SMILESC.C.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)nn(C)c2cc1N.Cc1cc2c(C)nn(C)c2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C)c2cc1N(C)c1ccnc(Cl)n1.Clc1ccnc(Cl)n1.[B].[B]
InChIInChI=1S/C24H28N6.2C15H16ClN5.C10H13N3.C9H13N.C4H2Cl2N2.2CH4.2B/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-9-7-11-10(2)19-21(4)13(11)8-12(9)20(3)14-5-6-17-15(16)18-14;1-6-4-8-7(2)12-13(3)10(8)5-9(6)11;1-6-4-8(3)9(10)5-7(6)2;5-3-1-2-7-4(6)8-3;;;;/h8-13H,1-7H3,(H,25,26,27);2*5-8H,1-4H3;4-5H,11H2,1-3H3;4-5H,10H2,1-3H3;1-2H;2*1H4;;
InChIKeyVMGJZBVBUXWZNU-UHFFFAOYSA-N
MW1517.23 g/mol
LogP18.48
Rot. Bonds8

About CID 158921638

CID 158921638 (PubChem CID 158921638) has the molecular formula C79H96B2Cl4N22 and a molecular weight of 1517.23 g/mol.

Molecular Properties

Compound NameCID 158921638
PubChem CID158921638
Molecular FormulaC79H96B2Cl4N22
Molecular Weight1517.23 g/mol
Exact Mass1514.71
IUPAC Name—
SMILESC.C.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)nn(C)c2cc1N.Cc1cc2c(C)nn(C)c2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C)c2cc1N(C)c1ccnc(Cl)n1.Clc1ccnc(Cl)n1.[B].[B]
InChIInChI=1S/C24H28N6.2C15H16ClN5.C10H13N3.C9H13N.C4H2Cl2N2.2CH4.2B/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-9-7-11-10(2)19-21(4)13(11)8-12(9)20(3)14-5-6-17-15(16)18-14;1-6-4-8-7(2)12-13(3)10(8)5-9(6)11;1-6-4-8(3)9(10)5-7(6)2;5-3-1-2-7-4(6)8-3;;;;/h8-13H,1-7H3,(H,25,26,27);2*5-8H,1-4H3;4-5H,11H2,1-3H3;4-5H,10H2,1-3H3;1-2H;2*1H4;;
InChIKeyVMGJZBVBUXWZNU-UHFFFAOYSA-N
XLogP18.48
TPSA248.19 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.23
LogP ≤ 518.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158921638?
The IUPAC name of CID 158921638 (CID 158921638) is not available.
What is the SMILES notation for CID 158921638?
The canonical SMILES for CID 158921638 is C.C.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)nn(C)c2cc1N.Cc1cc2c(C)nn(C)c2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C)c2cc1N(C)c1ccnc(Cl)n1.Clc1ccnc(Cl)n1.[B].[B].
What is the InChIKey of CID 158921638?
The InChIKey is VMGJZBVBUXWZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6.2C15H16ClN5.C10H13N3.C9H13N.C4H2Cl2N2.2CH4.2B/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-9-7-11-10(2)19-21(4)13(11)8-12(9)20(3)14-5-6-17-15(16)18-14;1-6-4-8-7(2)12-13(3)10(8)5-9(6)11;1-6-4-8(3)9(10)5-7(6)2;5-3-1-2-7-4(6)8-3;;;;/h8-13H,1-7H3,(H,25,26,27);2*5-8H,1-4H3;4-5H,11H2,1-3H3;4-5H,10H2,1-3H3;1-2H;2*1H4;;.
What are the key properties of CID 158921638?
CID 158921638 has a molecular weight of 1517.23 g/mol, XLogP of 18.48, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158921638 is sourced from PubChem (CID 158921638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).