CID 167663791

C102H104BCl4IN12NaO12 — CID 167663791

IUPAC—
SMILESCI.CN(C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CC=O)c1)c1ccccc1.CN(C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1)c1ccccc1.CO/C=C\c1cc(C(=O)N(C)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.CO/C=C\c1cc(C(=O)Nc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C26H26ClN3O3.C25H26ClN3O3.2C25H24ClN3O3.CH3I.B.Na.H/c1-29(21-7-4-3-5-8-21)26(31)20-10-11-24(19(17-20)13-16-32-2)30-15-12-22(18-30)33-25-23(27)9-6-14-28-25;2*1-28(20-6-3-2-4-7-20)25(31)19-9-10-23(18(16-19)12-15-30)29-14-11-21(17-29)32-24-22(26)8-5-13-27-24;1-31-15-12-18-16-19(24(30)28-20-6-3-2-4-7-20)9-10-23(18)29-14-11-21(17-29)32-25-22(26)8-5-13-27-25;1-2;;;/h3-11,13-14,16-17,22H,12,15,18H2,1-2H3;2-10,13,16,21,30H,11-12,14-15,17H2,1H3;2-10,13,15-16,21H,11-12,14,17H2,1H3;2-10,12-13,15-16,21H,11,14,17H2,1H3,(H,28,30);1H3;;;/q;;;;;;+1;-1/b16-13-;;;15-12-;;;;/t22-;3*21-;;;;/m0000..../s1
InChIKeySLZWIDAVRQAEDW-QQTXDFEXSA-N
MW1992.54 g/mol
LogP16.95
Rot. Bonds28

About CID 167663791

CID 167663791 (PubChem CID 167663791) has the molecular formula C102H104BCl4IN12NaO12 and a molecular weight of 1992.54 g/mol.

Molecular Properties

Compound NameCID 167663791
PubChem CID167663791
Molecular FormulaC102H104BCl4IN12NaO12
Molecular Weight1992.54 g/mol
Exact Mass1989.57
IUPAC Name—
SMILESCI.CN(C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CC=O)c1)c1ccccc1.CN(C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1)c1ccccc1.CO/C=C\c1cc(C(=O)N(C)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.CO/C=C\c1cc(C(=O)Nc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C26H26ClN3O3.C25H26ClN3O3.2C25H24ClN3O3.CH3I.B.Na.H/c1-29(21-7-4-3-5-8-21)26(31)20-10-11-24(19(17-20)13-16-32-2)30-15-12-22(18-30)33-25-23(27)9-6-14-28-25;2*1-28(20-6-3-2-4-7-20)25(31)19-9-10-23(18(16-19)12-15-30)29-14-11-21(17-29)32-24-22(26)8-5-13-27-24;1-31-15-12-18-16-19(24(30)28-20-6-3-2-4-7-20)9-10-23(18)29-14-11-21(17-29)32-25-22(26)8-5-13-27-25;1-2;;;/h3-11,13-14,16-17,22H,12,15,18H2,1-2H3;2-10,13,16,21,30H,11-12,14-15,17H2,1H3;2-10,13,15-16,21H,11-12,14,17H2,1H3;2-10,12-13,15-16,21H,11,14,17H2,1H3,(H,28,30);1H3;;;/q;;;;;;+1;-1/b16-13-;;;15-12-;;;;/t22-;3*21-;;;;/m0000..../s1
InChIKeySLZWIDAVRQAEDW-QQTXDFEXSA-N
XLogP16.95
TPSA247.23 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.54
LogP ≤ 516.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 167663791 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 167663791?
The IUPAC name of CID 167663791 (CID 167663791) is not available.
What is the SMILES notation for CID 167663791?
The canonical SMILES for CID 167663791 is CI.CN(C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CC=O)c1)c1ccccc1.CN(C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1)c1ccccc1.CO/C=C\c1cc(C(=O)N(C)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.CO/C=C\c1cc(C(=O)Nc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167663791?
The InChIKey is SLZWIDAVRQAEDW-QQTXDFEXSA-N. The full InChI is InChI=1S/C26H26ClN3O3.C25H26ClN3O3.2C25H24ClN3O3.CH3I.B.Na.H/c1-29(21-7-4-3-5-8-21)26(31)20-10-11-24(19(17-20)13-16-32-2)30-15-12-22(18-30)33-25-23(27)9-6-14-28-25;2*1-28(20-6-3-2-4-7-20)25(31)19-9-10-23(18(16-19)12-15-30)29-14-11-21(17-29)32-24-22(26)8-5-13-27-24;1-31-15-12-18-16-19(24(30)28-20-6-3-2-4-7-20)9-10-23(18)29-14-11-21(17-29)32-25-22(26)8-5-13-27-25;1-2;;;/h3-11,13-14,16-17,22H,12,15,18H2,1-2H3;2-10,13,16,21,30H,11-12,14-15,17H2,1H3;2-10,13,15-16,21H,11-12,14,17H2,1H3;2-10,12-13,15-16,21H,11,14,17H2,1H3,(H,28,30);1H3;;;/q;;;;;;+1;-1/b16-13-;;;15-12-;;;;/t22-;3*21-;;;;/m0000..../s1.
What are the key properties of CID 167663791?
CID 167663791 has a molecular weight of 1992.54 g/mol, XLogP of 16.95, 28 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167663791 is sourced from PubChem (CID 167663791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).