CID 160632112

C89H86BBrN9O8Si — CID 160632112

IUPAC—
SMILESCCOC(C)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Cc1ccc(-c2cnc(N)c(-c3ccc4ccccc4c3)n2)cc1.Cc1ccc(-c2cnc(N)c(Br)n2)cc1.O[B]Oc1ccc2ccccc2c1.Oc1ccc(Cc2nc3c(-c4ccc5ccccc5c4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C29H21N3O3.C21H17N3.C18H30O3Si.C11H10BrN3.C10H8BO2/c33-23-11-5-18(6-12-23)15-25-29(35)32-17-26(20-9-13-24(34)14-10-20)30-27(28(32)31-25)22-8-7-19-3-1-2-4-21(19)16-22;1-14-6-8-16(9-7-14)19-13-23-21(22)20(24-19)18-11-10-15-4-2-3-5-17(15)12-18;1-8-20-14(2)17(19)13-15-9-11-16(12-10-15)21-22(6,7)18(3,4)5;1-7-2-4-8(5-3-7)9-6-14-11(13)10(12)15-9;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10/h1-14,16-17,33-35H,15H2;2-13H,1H3,(H2,22,23);9-12,14H,8,13H2,1-7H3;2-6H,1H3,(H2,13,14);1-7,12H
InChIKeyBIJNHDNHRRNWEC-UHFFFAOYSA-N
MW1528.52 g/mol
LogP19.93
Rot. Bonds16

About CID 160632112

CID 160632112 (PubChem CID 160632112) has the molecular formula C89H86BBrN9O8Si and a molecular weight of 1528.52 g/mol.

Molecular Properties

Compound NameCID 160632112
PubChem CID160632112
Molecular FormulaC89H86BBrN9O8Si
Molecular Weight1528.52 g/mol
Exact Mass1526.56
IUPAC Name—
SMILESCCOC(C)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Cc1ccc(-c2cnc(N)c(-c3ccc4ccccc4c3)n2)cc1.Cc1ccc(-c2cnc(N)c(Br)n2)cc1.O[B]Oc1ccc2ccccc2c1.Oc1ccc(Cc2nc3c(-c4ccc5ccccc5c4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C29H21N3O3.C21H17N3.C18H30O3Si.C11H10BrN3.C10H8BO2/c33-23-11-5-18(6-12-23)15-25-29(35)32-17-26(20-9-13-24(34)14-10-20)30-27(28(32)31-25)22-8-7-19-3-1-2-4-21(19)16-22;1-14-6-8-16(9-7-14)19-13-23-21(22)20(24-19)18-11-10-15-4-2-3-5-17(15)12-18;1-8-20-14(2)17(19)13-15-9-11-16(12-10-15)21-22(6,7)18(3,4)5;1-7-2-4-8(5-3-7)9-6-14-11(13)10(12)15-9;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10/h1-14,16-17,33-35H,15H2;2-13H,1H3,(H2,22,23);9-12,14H,8,13H2,1-7H3;2-6H,1H3,(H2,13,14);1-7,12H
InChIKeyBIJNHDNHRRNWEC-UHFFFAOYSA-N
XLogP19.93
TPSA259.47 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.52
LogP ≤ 519.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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 160632112?
The IUPAC name of CID 160632112 (CID 160632112) is not available.
What is the SMILES notation for CID 160632112?
The canonical SMILES for CID 160632112 is CCOC(C)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Cc1ccc(-c2cnc(N)c(-c3ccc4ccccc4c3)n2)cc1.Cc1ccc(-c2cnc(N)c(Br)n2)cc1.O[B]Oc1ccc2ccccc2c1.Oc1ccc(Cc2nc3c(-c4ccc5ccccc5c4)nc(-c4ccc(O)cc4)cn3c2O)cc1.
What is the InChIKey of CID 160632112?
The InChIKey is BIJNHDNHRRNWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3.C21H17N3.C18H30O3Si.C11H10BrN3.C10H8BO2/c33-23-11-5-18(6-12-23)15-25-29(35)32-17-26(20-9-13-24(34)14-10-20)30-27(28(32)31-25)22-8-7-19-3-1-2-4-21(19)16-22;1-14-6-8-16(9-7-14)19-13-23-21(22)20(24-19)18-11-10-15-4-2-3-5-17(15)12-18;1-8-20-14(2)17(19)13-15-9-11-16(12-10-15)21-22(6,7)18(3,4)5;1-7-2-4-8(5-3-7)9-6-14-11(13)10(12)15-9;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10/h1-14,16-17,33-35H,15H2;2-13H,1H3,(H2,22,23);9-12,14H,8,13H2,1-7H3;2-6H,1H3,(H2,13,14);1-7,12H.
What are the key properties of CID 160632112?
CID 160632112 has a molecular weight of 1528.52 g/mol, XLogP of 19.93, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160632112 is sourced from PubChem (CID 160632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).