CID 157437074

C82H101BBr2N9O11Si3 — CID 157437074

IUPAC—
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(O[B]O)cc1.CCOC(C)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Cc1ccc(-c2cnc(N)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)n2)cc1.Nc1ncc(Br)nc1Br.Oc1ccc(Cc2nc3c(-c4ccc(O)cc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C25H19N3O4.C23H29N3OSi.C18H30O3Si.C12H20BO3Si.C4H3Br2N3/c29-18-7-1-15(2-8-18)13-21-25(32)28-14-22(16-3-9-19(30)10-4-16)26-23(24(28)27-21)17-5-11-20(31)12-6-17;1-16-7-9-17(10-8-16)20-15-25-22(24)21(26-20)18-11-13-19(14-12-18)27-28(5,6)23(2,3)4;1-8-20-14(2)17(19)13-15-9-11-16(12-10-15)21-22(6,7)18(3,4)5;1-12(2,3)17(4,5)16-11-8-6-10(7-9-11)15-13-14;5-2-1-8-4(7)3(6)9-2/h1-12,14,29-32H,13H2;7-15H,1-6H3,(H2,24,25);9-12,14H,8,13H2,1-7H3;6-9,14H,1-5H3;1H,(H2,7,8)
InChIKeyUAOAJFBGXSSCDQ-UHFFFAOYSA-N
MW1643.64 g/mol
LogP19.73
Rot. Bonds19

About CID 157437074

CID 157437074 (PubChem CID 157437074) has the molecular formula C82H101BBr2N9O11Si3 and a molecular weight of 1643.64 g/mol.

Molecular Properties

Compound NameCID 157437074
PubChem CID157437074
Molecular FormulaC82H101BBr2N9O11Si3
Molecular Weight1643.64 g/mol
Exact Mass1640.54
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(O[B]O)cc1.CCOC(C)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Cc1ccc(-c2cnc(N)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)n2)cc1.Nc1ncc(Br)nc1Br.Oc1ccc(Cc2nc3c(-c4ccc(O)cc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C25H19N3O4.C23H29N3OSi.C18H30O3Si.C12H20BO3Si.C4H3Br2N3/c29-18-7-1-15(2-8-18)13-21-25(32)28-14-22(16-3-9-19(30)10-4-16)26-23(24(28)27-21)17-5-11-20(31)12-6-17;1-16-7-9-17(10-8-16)20-15-25-22(24)21(26-20)18-11-13-19(14-12-18)27-28(5,6)23(2,3)4;1-8-20-14(2)17(19)13-15-9-11-16(12-10-15)21-22(6,7)18(3,4)5;1-12(2,3)17(4,5)16-11-8-6-10(7-9-11)15-13-14;5-2-1-8-4(7)3(6)9-2/h1-12,14,29-32H,13H2;7-15H,1-6H3,(H2,24,25);9-12,14H,8,13H2,1-7H3;6-9,14H,1-5H3;1H,(H2,7,8)
InChIKeyUAOAJFBGXSSCDQ-UHFFFAOYSA-N
XLogP19.73
TPSA298.16 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.64
LogP ≤ 519.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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 157437074?
The IUPAC name of CID 157437074 (CID 157437074) is not available.
What is the SMILES notation for CID 157437074?
The canonical SMILES for CID 157437074 is CC(C)(C)[Si](C)(C)Oc1ccc(O[B]O)cc1.CCOC(C)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Cc1ccc(-c2cnc(N)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)n2)cc1.Nc1ncc(Br)nc1Br.Oc1ccc(Cc2nc3c(-c4ccc(O)cc4)nc(-c4ccc(O)cc4)cn3c2O)cc1.
What is the InChIKey of CID 157437074?
The InChIKey is UAOAJFBGXSSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4.C23H29N3OSi.C18H30O3Si.C12H20BO3Si.C4H3Br2N3/c29-18-7-1-15(2-8-18)13-21-25(32)28-14-22(16-3-9-19(30)10-4-16)26-23(24(28)27-21)17-5-11-20(31)12-6-17;1-16-7-9-17(10-8-16)20-15-25-22(24)21(26-20)18-11-13-19(14-12-18)27-28(5,6)23(2,3)4;1-8-20-14(2)17(19)13-15-9-11-16(12-10-15)21-22(6,7)18(3,4)5;1-12(2,3)17(4,5)16-11-8-6-10(7-9-11)15-13-14;5-2-1-8-4(7)3(6)9-2/h1-12,14,29-32H,13H2;7-15H,1-6H3,(H2,24,25);9-12,14H,8,13H2,1-7H3;6-9,14H,1-5H3;1H,(H2,7,8).
What are the key properties of CID 157437074?
CID 157437074 has a molecular weight of 1643.64 g/mol, XLogP of 19.73, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157437074 is sourced from PubChem (CID 157437074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).