CID 159097453

C73H72B4ClN8O4Si2 — CID 159097453

IUPAC—
SMILESCC12CC1(C)OB(c1c3c(nn1C1CCCCO1)CCCC3)O2.Clc1ccc([Si]2(c3cccnc3)c3ccccc3-c3ccccc32)cn1.[B][B][B].c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H32N4OSi.C22H15ClN2Si.C17H25BN2O3.B3/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40;23-22-12-11-17(15-25-22)26(16-6-5-13-24-14-16)20-9-3-1-7-18(20)19-8-2-4-10-21(19)26;1-16-11-17(16,2)23-18(22-16)15-12-7-3-4-8-13(12)19-20(15)14-9-5-6-10-21-14;1-3-2/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2;1-15H;14H,3-11H2,1-2H3;
InChIKeyDPADZOUDNCAXLF-UHFFFAOYSA-N
MW1260.30 g/mol
LogP7.75
Rot. Bonds8

About CID 159097453

CID 159097453 (PubChem CID 159097453) has the molecular formula C73H72B4ClN8O4Si2 and a molecular weight of 1260.30 g/mol.

Molecular Properties

Compound NameCID 159097453
PubChem CID159097453
Molecular FormulaC73H72B4ClN8O4Si2
Molecular Weight1260.30 g/mol
Exact Mass1259.53
IUPAC Name—
SMILESCC12CC1(C)OB(c1c3c(nn1C1CCCCO1)CCCC3)O2.Clc1ccc([Si]2(c3cccnc3)c3ccccc3-c3ccccc32)cn1.[B][B][B].c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H32N4OSi.C22H15ClN2Si.C17H25BN2O3.B3/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40;23-22-12-11-17(15-25-22)26(16-6-5-13-24-14-16)20-9-3-1-7-18(20)19-8-2-4-10-21(19)26;1-16-11-17(16,2)23-18(22-16)15-12-7-3-4-8-13(12)19-20(15)14-9-5-6-10-21-14;1-3-2/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2;1-15H;14H,3-11H2,1-2H3;
InChIKeyDPADZOUDNCAXLF-UHFFFAOYSA-N
XLogP7.75
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.30
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 159097453 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 159097453?
The IUPAC name of CID 159097453 (CID 159097453) is not available.
What is the SMILES notation for CID 159097453?
The canonical SMILES for CID 159097453 is CC12CC1(C)OB(c1c3c(nn1C1CCCCO1)CCCC3)O2.Clc1ccc([Si]2(c3cccnc3)c3ccccc3-c3ccccc32)cn1.[B][B][B].c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of CID 159097453?
The InChIKey is DPADZOUDNCAXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4OSi.C22H15ClN2Si.C17H25BN2O3.B3/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40;23-22-12-11-17(15-25-22)26(16-6-5-13-24-14-16)20-9-3-1-7-18(20)19-8-2-4-10-21(19)26;1-16-11-17(16,2)23-18(22-16)15-12-7-3-4-8-13(12)19-20(15)14-9-5-6-10-21-14;1-3-2/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2;1-15H;14H,3-11H2,1-2H3;.
What are the key properties of CID 159097453?
CID 159097453 has a molecular weight of 1260.30 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159097453 is sourced from PubChem (CID 159097453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).