CID 159427412

C133H156BBrN12O9Si2 — CID 159427412

IUPAC—
SMILESCC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc(-c5ccccc5)cn4COCC[Si](C)(C)C)cn3)cc2)CC1.CC(=O)CC1CCC(c2ccc(-c3ccc(-c4ncc(-c5ccccc5)[nH]4)cn3)cc2)CC1.CC(C)(O)C(C)(C)O.C[Si](C)(C)CCOCn1cc(-c2ccccc2)nc1-c1ccc(Br)nc1.O=C(O)CC1CCC(c2ccc(-c3ccc(-c4ncc(-c5ccccc5)[nH]4)cn3)cc2)CC1.[B]c1ccc(C2CCC(CC(C)=O)CC2)cc1
InChIInChI=1S/C35H43N3O2Si.C29H29N3O.C28H27N3O2.C20H24BrN3OSi.C15H19BO.C6H14O2/c1-26(39)22-27-10-12-28(13-11-27)29-14-16-31(17-15-29)33-19-18-32(23-36-33)35-37-34(30-8-6-5-7-9-30)24-38(35)25-40-20-21-41(2,3)4;1-20(33)17-21-7-9-22(10-8-21)23-11-13-25(14-12-23)27-16-15-26(18-30-27)29-31-19-28(32-29)24-5-3-2-4-6-24;32-27(33)16-19-6-8-20(9-7-19)21-10-12-23(13-11-21)25-15-14-24(17-29-25)28-30-18-26(31-28)22-4-2-1-3-5-22;1-26(2,3)12-11-25-15-24-14-18(16-7-5-4-6-8-16)23-20(24)17-9-10-19(21)22-13-17;1-11(17)10-12-2-4-13(5-3-12)14-6-8-15(16)9-7-14;1-5(2,7)6(3,4)8/h5-9,14-19,23-24,27-28H,10-13,20-22,25H2,1-4H3;2-6,11-16,18-19,21-22H,7-10,17H2,1H3,(H,31,32);1-5,10-15,17-20H,6-9,16H2,(H,30,31)(H,32,33);4-10,13-14H,11-12,15H2,1-3H3;6-9,12-13H,2-5,10H2,1H3;7-8H,1-4H3
InChIKeyRKEVAGXFRHMENL-UHFFFAOYSA-N
MW2213.67 g/mol
LogP31.41
Rot. Bonds34

About CID 159427412

CID 159427412 (PubChem CID 159427412) has the molecular formula C133H156BBrN12O9Si2 and a molecular weight of 2213.67 g/mol.

Molecular Properties

Compound NameCID 159427412
PubChem CID159427412
Molecular FormulaC133H156BBrN12O9Si2
Molecular Weight2213.67 g/mol
Exact Mass2211.09
IUPAC Name—
SMILESCC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc(-c5ccccc5)cn4COCC[Si](C)(C)C)cn3)cc2)CC1.CC(=O)CC1CCC(c2ccc(-c3ccc(-c4ncc(-c5ccccc5)[nH]4)cn3)cc2)CC1.CC(C)(O)C(C)(C)O.C[Si](C)(C)CCOCn1cc(-c2ccccc2)nc1-c1ccc(Br)nc1.O=C(O)CC1CCC(c2ccc(-c3ccc(-c4ncc(-c5ccccc5)[nH]4)cn3)cc2)CC1.[B]c1ccc(C2CCC(CC(C)=O)CC2)cc1
InChIInChI=1S/C35H43N3O2Si.C29H29N3O.C28H27N3O2.C20H24BrN3OSi.C15H19BO.C6H14O2/c1-26(39)22-27-10-12-28(13-11-27)29-14-16-31(17-15-29)33-19-18-32(23-36-33)35-37-34(30-8-6-5-7-9-30)24-38(35)25-40-20-21-41(2,3)4;1-20(33)17-21-7-9-22(10-8-21)23-11-13-25(14-12-23)27-16-15-26(18-30-27)29-31-19-28(32-29)24-5-3-2-4-6-24;32-27(33)16-19-6-8-20(9-7-19)21-10-12-23(13-11-21)25-15-14-24(17-29-25)28-30-18-26(31-28)22-4-2-1-3-5-22;1-26(2,3)12-11-25-15-24-14-18(16-7-5-4-6-8-16)23-20(24)17-9-10-19(21)22-13-17;1-11(17)10-12-2-4-13(5-3-12)14-6-8-15(16)9-7-14;1-5(2,7)6(3,4)8/h5-9,14-19,23-24,27-28H,10-13,20-22,25H2,1-4H3;2-6,11-16,18-19,21-22H,7-10,17H2,1H3,(H,31,32);1-5,10-15,17-20H,6-9,16H2,(H,30,31)(H,32,33);4-10,13-14H,11-12,15H2,1-3H3;6-9,12-13H,2-5,10H2,1H3;7-8H,1-4H3
InChIKeyRKEVAGXFRHMENL-UHFFFAOYSA-N
XLogP31.41
TPSA291.99 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.67
LogP ≤ 531.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159427412?
The IUPAC name of CID 159427412 (CID 159427412) is not available.
What is the SMILES notation for CID 159427412?
The canonical SMILES for CID 159427412 is CC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc(-c5ccccc5)cn4COCC[Si](C)(C)C)cn3)cc2)CC1.CC(=O)CC1CCC(c2ccc(-c3ccc(-c4ncc(-c5ccccc5)[nH]4)cn3)cc2)CC1.CC(C)(O)C(C)(C)O.C[Si](C)(C)CCOCn1cc(-c2ccccc2)nc1-c1ccc(Br)nc1.O=C(O)CC1CCC(c2ccc(-c3ccc(-c4ncc(-c5ccccc5)[nH]4)cn3)cc2)CC1.[B]c1ccc(C2CCC(CC(C)=O)CC2)cc1.
What is the InChIKey of CID 159427412?
The InChIKey is RKEVAGXFRHMENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O2Si.C29H29N3O.C28H27N3O2.C20H24BrN3OSi.C15H19BO.C6H14O2/c1-26(39)22-27-10-12-28(13-11-27)29-14-16-31(17-15-29)33-19-18-32(23-36-33)35-37-34(30-8-6-5-7-9-30)24-38(35)25-40-20-21-41(2,3)4;1-20(33)17-21-7-9-22(10-8-21)23-11-13-25(14-12-23)27-16-15-26(18-30-27)29-31-19-28(32-29)24-5-3-2-4-6-24;32-27(33)16-19-6-8-20(9-7-19)21-10-12-23(13-11-21)25-15-14-24(17-29-25)28-30-18-26(31-28)22-4-2-1-3-5-22;1-26(2,3)12-11-25-15-24-14-18(16-7-5-4-6-8-16)23-20(24)17-9-10-19(21)22-13-17;1-11(17)10-12-2-4-13(5-3-12)14-6-8-15(16)9-7-14;1-5(2,7)6(3,4)8/h5-9,14-19,23-24,27-28H,10-13,20-22,25H2,1-4H3;2-6,11-16,18-19,21-22H,7-10,17H2,1H3,(H,31,32);1-5,10-15,17-20H,6-9,16H2,(H,30,31)(H,32,33);4-10,13-14H,11-12,15H2,1-3H3;6-9,12-13H,2-5,10H2,1H3;7-8H,1-4H3.
What are the key properties of CID 159427412?
CID 159427412 has a molecular weight of 2213.67 g/mol, XLogP of 31.41, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159427412 is sourced from PubChem (CID 159427412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).