CID 160923823

C76H67ArB11Cl5N19O6+ — CID 160923823

IUPAC—
SMILESC[n+]1c[nH]c2c(OCc3ccccc3)nc(Cl)cc21.Clc1cc2[nH]cnc2c(OCc2ccccc2)n1.Cn1cnc2c(OCc3ccccc3)nc(Cl)cc21.Cn1cnc2cc(Cl)nc(OCc3ccccc3)c21.Cn1cnc2cc(Cl)nc(OCc3ccccc3)c21.Cn1cnc2cc(N)[nH]c(=O)c21.[Ar].[B].[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/4C14H12ClN3O.C13H10ClN3O.C7H8N4O.Ar.B4.B3.B2.2B/c2*1-18-9-16-13-11(18)7-12(15)17-14(13)19-8-10-5-3-2-4-6-10;2*1-18-9-16-11-7-12(15)17-14(13(11)18)19-8-10-5-3-2-4-6-10;14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9;1-11-3-9-4-2-5(8)10-7(12)6(4)11;;1-4(2)3;1-3-2;1-2;;/h4*2-7,9H,8H2,1H3;1-6,8H,7H2,(H,15,16);2-3H,1H3,(H3,8,10,12);;;;;;/p+1
InChIKeyOYHIPWBAWCFGAS-UHFFFAOYSA-O
MW1678.64 g/mol
LogP11.07
Rot. Bonds15

About CID 160923823

CID 160923823 (PubChem CID 160923823) has the molecular formula C76H67ArB11Cl5N19O6+ and a molecular weight of 1678.64 g/mol.

Molecular Properties

Compound NameCID 160923823
PubChem CID160923823
Molecular FormulaC76H67ArB11Cl5N19O6+
Molecular Weight1678.64 g/mol
Exact Mass1677.46
IUPAC Name—
SMILESC[n+]1c[nH]c2c(OCc3ccccc3)nc(Cl)cc21.Clc1cc2[nH]cnc2c(OCc2ccccc2)n1.Cn1cnc2c(OCc3ccccc3)nc(Cl)cc21.Cn1cnc2cc(Cl)nc(OCc3ccccc3)c21.Cn1cnc2cc(Cl)nc(OCc3ccccc3)c21.Cn1cnc2cc(N)[nH]c(=O)c21.[Ar].[B].[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/4C14H12ClN3O.C13H10ClN3O.C7H8N4O.Ar.B4.B3.B2.2B/c2*1-18-9-16-13-11(18)7-12(15)17-14(13)19-8-10-5-3-2-4-6-10;2*1-18-9-16-11-7-12(15)17-14(13(11)18)19-8-10-5-3-2-4-6-10;14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9;1-11-3-9-4-2-5(8)10-7(12)6(4)11;;1-4(2)3;1-3-2;1-2;;/h4*2-7,9H,8H2,1H3;1-6,8H,7H2,(H,15,16);2-3H,1H3,(H3,8,10,12);;;;;;/p+1
InChIKeyOYHIPWBAWCFGAS-UHFFFAOYSA-O
XLogP11.07
TPSA289.11 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.64
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160923823?
The IUPAC name of CID 160923823 (CID 160923823) is not available.
What is the SMILES notation for CID 160923823?
The canonical SMILES for CID 160923823 is C[n+]1c[nH]c2c(OCc3ccccc3)nc(Cl)cc21.Clc1cc2[nH]cnc2c(OCc2ccccc2)n1.Cn1cnc2c(OCc3ccccc3)nc(Cl)cc21.Cn1cnc2cc(Cl)nc(OCc3ccccc3)c21.Cn1cnc2cc(Cl)nc(OCc3ccccc3)c21.Cn1cnc2cc(N)[nH]c(=O)c21.[Ar].[B].[B].[B]B([B])[B].[B][B].[B][B][B].
What is the InChIKey of CID 160923823?
The InChIKey is OYHIPWBAWCFGAS-UHFFFAOYSA-O. The full InChI is InChI=1S/4C14H12ClN3O.C13H10ClN3O.C7H8N4O.Ar.B4.B3.B2.2B/c2*1-18-9-16-13-11(18)7-12(15)17-14(13)19-8-10-5-3-2-4-6-10;2*1-18-9-16-11-7-12(15)17-14(13(11)18)19-8-10-5-3-2-4-6-10;14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9;1-11-3-9-4-2-5(8)10-7(12)6(4)11;;1-4(2)3;1-3-2;1-2;;/h4*2-7,9H,8H2,1H3;1-6,8H,7H2,(H,15,16);2-3H,1H3,(H3,8,10,12);;;;;;/p+1.
What are the key properties of CID 160923823?
CID 160923823 has a molecular weight of 1678.64 g/mol, XLogP of 11.07, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160923823 is sourced from PubChem (CID 160923823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).