CID 159227178

C92H86BClN11O4 — CID 159227178

IUPAC—
SMILESC1COCCN1.Cc1ncccc1C(=O)O.Clc1nc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc2ncccc12.N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.[B].c1ccc(CN(Cc2ccccc2)c2ccc(-c3cc4ncccc4c(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C32H30N4O.C28H22ClN3.C21H18N2.C7H7NO2.C4H9NO.B/c1-3-8-25(9-4-1)23-36(24-26-10-5-2-6-11-26)28-15-13-27(14-16-28)30-22-31-29(12-7-17-33-31)32(34-30)35-18-20-37-21-19-35;29-28-25-12-7-17-30-27(25)18-26(31-28)23-13-15-24(16-14-23)32(19-21-8-3-1-4-9-21)20-22-10-5-2-6-11-22;22-15-18-11-13-21(14-12-18)23(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20;1-5-6(7(9)10)3-2-4-8-5;1-3-6-4-2-5-1;/h1-17,22H,18-21,23-24H2;1-18H,19-20H2;1-14H,16-17H2;2-4H,1H3,(H,9,10);5H,1-4H2;
InChIKeyFCDFFKJXLGAWNP-UHFFFAOYSA-N
MW1456.04 g/mol
LogP18.58
Rot. Bonds19

About CID 159227178

CID 159227178 (PubChem CID 159227178) has the molecular formula C92H86BClN11O4 and a molecular weight of 1456.04 g/mol.

Molecular Properties

Compound NameCID 159227178
PubChem CID159227178
Molecular FormulaC92H86BClN11O4
Molecular Weight1456.04 g/mol
Exact Mass1454.66
IUPAC Name—
SMILESC1COCCN1.Cc1ncccc1C(=O)O.Clc1nc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc2ncccc12.N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.[B].c1ccc(CN(Cc2ccccc2)c2ccc(-c3cc4ncccc4c(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C32H30N4O.C28H22ClN3.C21H18N2.C7H7NO2.C4H9NO.B/c1-3-8-25(9-4-1)23-36(24-26-10-5-2-6-11-26)28-15-13-27(14-16-28)30-22-31-29(12-7-17-33-31)32(34-30)35-18-20-37-21-19-35;29-28-25-12-7-17-30-27(25)18-26(31-28)23-13-15-24(16-14-23)32(19-21-8-3-1-4-9-21)20-22-10-5-2-6-11-22;22-15-18-11-13-21(14-12-18)23(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20;1-5-6(7(9)10)3-2-4-8-5;1-3-6-4-2-5-1;/h1-17,22H,18-21,23-24H2;1-18H,19-20H2;1-14H,16-17H2;2-4H,1H3,(H,9,10);5H,1-4H2;
InChIKeyFCDFFKJXLGAWNP-UHFFFAOYSA-N
XLogP18.58
TPSA168.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.04
LogP ≤ 518.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159227178?
The IUPAC name of CID 159227178 (CID 159227178) is not available.
What is the SMILES notation for CID 159227178?
The canonical SMILES for CID 159227178 is C1COCCN1.Cc1ncccc1C(=O)O.Clc1nc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc2ncccc12.N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.[B].c1ccc(CN(Cc2ccccc2)c2ccc(-c3cc4ncccc4c(N4CCOCC4)n3)cc2)cc1.
What is the InChIKey of CID 159227178?
The InChIKey is FCDFFKJXLGAWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O.C28H22ClN3.C21H18N2.C7H7NO2.C4H9NO.B/c1-3-8-25(9-4-1)23-36(24-26-10-5-2-6-11-26)28-15-13-27(14-16-28)30-22-31-29(12-7-17-33-31)32(34-30)35-18-20-37-21-19-35;29-28-25-12-7-17-30-27(25)18-26(31-28)23-13-15-24(16-14-23)32(19-21-8-3-1-4-9-21)20-22-10-5-2-6-11-22;22-15-18-11-13-21(14-12-18)23(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20;1-5-6(7(9)10)3-2-4-8-5;1-3-6-4-2-5-1;/h1-17,22H,18-21,23-24H2;1-18H,19-20H2;1-14H,16-17H2;2-4H,1H3,(H,9,10);5H,1-4H2;.
What are the key properties of CID 159227178?
CID 159227178 has a molecular weight of 1456.04 g/mol, XLogP of 18.58, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159227178 is sourced from PubChem (CID 159227178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).