CID 159892697

C45H37B3N17O4 — CID 159892697

IUPAC—
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)nc1.CCc1ccc(-c2nnc(-c3ncc(C(=O)O)cn3)nn2)cc1.[B].[B].[B]
InChIInChI=1S/C16H13N5O2.C15H12N6O2.C14H12N6.3B/c1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(22)23;1-2-9-3-5-10(6-4-9)12-18-20-14(21-19-12)13-16-7-11(8-17-13)15(22)23;1-2-10-6-7-12(16-9-10)14-19-17-13(18-20-14)11-5-3-4-8-15-11;;;/h3-9H,2H2,1H3,(H,22,23);3-8H,2H2,1H3,(H,22,23);3-9H,2H2,1H3;;;
InChIKeyQQRAVZQGRFBPQS-UHFFFAOYSA-N
MW912.34 g/mol
LogP4.72
Rot. Bonds11

About CID 159892697

CID 159892697 (PubChem CID 159892697) has the molecular formula C45H37B3N17O4 and a molecular weight of 912.34 g/mol.

Molecular Properties

Compound NameCID 159892697
PubChem CID159892697
Molecular FormulaC45H37B3N17O4
Molecular Weight912.34 g/mol
Exact Mass912.35
IUPAC Name—
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)nc1.CCc1ccc(-c2nnc(-c3ncc(C(=O)O)cn3)nn2)cc1.[B].[B].[B]
InChIInChI=1S/C16H13N5O2.C15H12N6O2.C14H12N6.3B/c1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(22)23;1-2-9-3-5-10(6-4-9)12-18-20-14(21-19-12)13-16-7-11(8-17-13)15(22)23;1-2-10-6-7-12(16-9-10)14-19-17-13(18-20-14)11-5-3-4-8-15-11;;;/h3-9H,2H2,1H3,(H,22,23);3-8H,2H2,1H3,(H,22,23);3-9H,2H2,1H3;;;
InChIKeyQQRAVZQGRFBPQS-UHFFFAOYSA-N
XLogP4.72
TPSA293.73 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.34
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159892697?
The IUPAC name of CID 159892697 (CID 159892697) is not available.
What is the SMILES notation for CID 159892697?
The canonical SMILES for CID 159892697 is CCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)nc1.CCc1ccc(-c2nnc(-c3ncc(C(=O)O)cn3)nn2)cc1.[B].[B].[B].
What is the InChIKey of CID 159892697?
The InChIKey is QQRAVZQGRFBPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2.C15H12N6O2.C14H12N6.3B/c1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(22)23;1-2-9-3-5-10(6-4-9)12-18-20-14(21-19-12)13-16-7-11(8-17-13)15(22)23;1-2-10-6-7-12(16-9-10)14-19-17-13(18-20-14)11-5-3-4-8-15-11;;;/h3-9H,2H2,1H3,(H,22,23);3-8H,2H2,1H3,(H,22,23);3-9H,2H2,1H3;;;.
What are the key properties of CID 159892697?
CID 159892697 has a molecular weight of 912.34 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159892697 is sourced from PubChem (CID 159892697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).