CID 159897063

C113H97BBrCl8N24O13 — CID 159897063

IUPAC—
SMILESCOc1cccc(O)c1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.C[B]c1ccc(OC)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c1.Cc1cc(O)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c(Cl)c1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1O.NC(=O)c1c(/N=C/c2cc(Br)ccc2O)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cc(Cl)ccc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C20H19BClN4O2.C19H16Cl2N4O2.C19H17ClN4O3.C19H17ClN4O2.C18H14BrClN4O2.C18H14Cl2N4O2/c1-21-14-6-7-17(28-2)13(10-14)11-24-20-18(19(23)27)16(25-26-20)9-12-4-3-5-15(22)8-12;1-10-5-14(21)13(16(26)6-10)9-23-19-17(18(22)27)15(24-25-19)8-11-3-2-4-12(20)7-11;1-27-16-7-3-6-15(25)13(16)10-22-19-17(18(21)26)14(23-24-19)9-11-4-2-5-12(20)8-11;1-11-5-6-13(9-16(11)25)10-22-19-17(18(21)26)15(23-24-19)8-12-3-2-4-14(20)7-12;19-12-4-5-15(25)11(8-12)9-22-18-16(17(21)26)14(23-24-18)7-10-2-1-3-13(20)6-10;19-12-3-1-2-10(6-12)7-14-16(17(21)26)18(24-23-14)22-9-11-8-13(20)4-5-15(11)25/h3-8,10-11H,9H2,1-2H3,(H2,23,27)(H,25,26);2-7,9,26H,8H2,1H3,(H2,22,27)(H,24,25);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-7,9-10,25H,8H2,1H3,(H2,21,26)(H,23,24);2*1-6,8-9,25H,7H2,(H2,21,26)(H,23,24)/b24-11+;23-9+;2*22-10+;2*22-9+
InChIKeyVZTZXEYIIBYIHF-KFPAXHSZSA-N
MW2373.51 g/mol
LogP21.63
Rot. Bonds33

About CID 159897063

CID 159897063 (PubChem CID 159897063) has the molecular formula C113H97BBrCl8N24O13 and a molecular weight of 2373.51 g/mol.

Molecular Properties

Compound NameCID 159897063
PubChem CID159897063
Molecular FormulaC113H97BBrCl8N24O13
Molecular Weight2373.51 g/mol
Exact Mass2367.45
IUPAC Name—
SMILESCOc1cccc(O)c1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.C[B]c1ccc(OC)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c1.Cc1cc(O)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c(Cl)c1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1O.NC(=O)c1c(/N=C/c2cc(Br)ccc2O)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cc(Cl)ccc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C20H19BClN4O2.C19H16Cl2N4O2.C19H17ClN4O3.C19H17ClN4O2.C18H14BrClN4O2.C18H14Cl2N4O2/c1-21-14-6-7-17(28-2)13(10-14)11-24-20-18(19(23)27)16(25-26-20)9-12-4-3-5-15(22)8-12;1-10-5-14(21)13(16(26)6-10)9-23-19-17(18(22)27)15(24-25-19)8-11-3-2-4-12(20)7-11;1-27-16-7-3-6-15(25)13(16)10-22-19-17(18(21)26)14(23-24-19)9-11-4-2-5-12(20)8-11;1-11-5-6-13(9-16(11)25)10-22-19-17(18(21)26)15(23-24-19)8-12-3-2-4-14(20)7-12;19-12-4-5-15(25)11(8-12)9-22-18-16(17(21)26)14(23-24-18)7-10-2-1-3-13(20)6-10;19-12-3-1-2-10(6-12)7-14-16(17(21)26)18(24-23-14)22-9-11-8-13(20)4-5-15(11)25/h3-8,10-11H,9H2,1-2H3,(H2,23,27)(H,25,26);2-7,9,26H,8H2,1H3,(H2,22,27)(H,24,25);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-7,9-10,25H,8H2,1H3,(H2,21,26)(H,23,24);2*1-6,8-9,25H,7H2,(H2,21,26)(H,23,24)/b24-11+;23-9+;2*22-10+;2*22-9+
InChIKeyVZTZXEYIIBYIHF-KFPAXHSZSA-N
XLogP21.63
TPSA624.39 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002373.51
LogP ≤ 521.63
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159897063?
The IUPAC name of CID 159897063 (CID 159897063) is not available.
What is the SMILES notation for CID 159897063?
The canonical SMILES for CID 159897063 is COc1cccc(O)c1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.C[B]c1ccc(OC)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c1.Cc1cc(O)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c(Cl)c1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1O.NC(=O)c1c(/N=C/c2cc(Br)ccc2O)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cc(Cl)ccc2O)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of CID 159897063?
The InChIKey is VZTZXEYIIBYIHF-KFPAXHSZSA-N. The full InChI is InChI=1S/C20H19BClN4O2.C19H16Cl2N4O2.C19H17ClN4O3.C19H17ClN4O2.C18H14BrClN4O2.C18H14Cl2N4O2/c1-21-14-6-7-17(28-2)13(10-14)11-24-20-18(19(23)27)16(25-26-20)9-12-4-3-5-15(22)8-12;1-10-5-14(21)13(16(26)6-10)9-23-19-17(18(22)27)15(24-25-19)8-11-3-2-4-12(20)7-11;1-27-16-7-3-6-15(25)13(16)10-22-19-17(18(21)26)14(23-24-19)9-11-4-2-5-12(20)8-11;1-11-5-6-13(9-16(11)25)10-22-19-17(18(21)26)15(23-24-19)8-12-3-2-4-14(20)7-12;19-12-4-5-15(25)11(8-12)9-22-18-16(17(21)26)14(23-24-18)7-10-2-1-3-13(20)6-10;19-12-3-1-2-10(6-12)7-14-16(17(21)26)18(24-23-14)22-9-11-8-13(20)4-5-15(11)25/h3-8,10-11H,9H2,1-2H3,(H2,23,27)(H,25,26);2-7,9,26H,8H2,1H3,(H2,22,27)(H,24,25);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-7,9-10,25H,8H2,1H3,(H2,21,26)(H,23,24);2*1-6,8-9,25H,7H2,(H2,21,26)(H,23,24)/b24-11+;23-9+;2*22-10+;2*22-9+.
What are the key properties of CID 159897063?
CID 159897063 has a molecular weight of 2373.51 g/mol, XLogP of 21.63, 33 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159897063 is sourced from PubChem (CID 159897063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).