CID 159336071

C156H178B3Br3ClN27O12S5Si3 — CID 159336071

IUPAC—
SMILESBrc1cnc2[nH]ccc2c1.CC(C)(C)[Si](C)(C)n1cc(Br)c2cc(-c3cccnc3)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(-c3cccnc3)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(Br)cnc21.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CCB(CC)c1cccnc1.CCc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cccnc4)cc23)n1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cccnc4)cc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(N3OC(C)(C)C(C)(C)O3)c3cc(-c4cccnc4)cnc32)cc1
InChIInChI=1S/C25H21N5O2S.C25H26N4O4S.C24H19N5O2S2.C18H22BrN3Si.C18H23N3Si.C13H19BrN2Si.C9H14BN.C7H5BrN2.2C6H12BO2.C5H5ClN2S/c1-3-24-27-12-10-23(29-24)22-16-30(33(31,32)20-8-6-17(2)7-9-20)25-21(22)13-19(15-28-25)18-5-4-11-26-14-18;1-17-8-10-20(11-9-17)34(30,31)28-16-22(29-32-24(2,3)25(4,5)33-29)21-13-19(15-27-23(21)28)18-7-6-12-26-14-18;1-16-5-7-19(8-6-16)33(30,31)29-15-21(22-9-11-26-24(28-22)32-2)20-12-18(14-27-23(20)29)17-4-3-10-25-13-17;1-18(2,3)23(4,5)22-12-16(19)15-9-14(11-21-17(15)22)13-7-6-8-20-10-13;1-18(2,3)22(4,5)21-10-8-14-11-16(13-20-17(14)21)15-7-6-9-19-12-15;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16;1-3-10(4-2)9-6-5-7-11-8-9;8-6-3-5-1-2-9-7(5)10-4-6;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5/h4-16H,3H2,1-2H3;6-16H,1-5H3;3-15H,1-2H3;6-12H,1-5H3;6-13H,1-5H3;6-9H,1-5H3;5-8H,3-4H2,1-2H3;1-4H,(H,9,10);2*1-4H3;2-3H,1H3
InChIKeyPDZFXZWAKYJWGL-UHFFFAOYSA-N
MW3175.51 g/mol
LogP37.94
Rot. Bonds23

About CID 159336071

CID 159336071 (PubChem CID 159336071) has the molecular formula C156H178B3Br3ClN27O12S5Si3 and a molecular weight of 3175.51 g/mol.

Molecular Properties

Compound NameCID 159336071
PubChem CID159336071
Molecular FormulaC156H178B3Br3ClN27O12S5Si3
Molecular Weight3175.51 g/mol
Exact Mass3169.96
IUPAC Name—
SMILESBrc1cnc2[nH]ccc2c1.CC(C)(C)[Si](C)(C)n1cc(Br)c2cc(-c3cccnc3)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(-c3cccnc3)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(Br)cnc21.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CCB(CC)c1cccnc1.CCc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cccnc4)cc23)n1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cccnc4)cc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(N3OC(C)(C)C(C)(C)O3)c3cc(-c4cccnc4)cnc32)cc1
InChIInChI=1S/C25H21N5O2S.C25H26N4O4S.C24H19N5O2S2.C18H22BrN3Si.C18H23N3Si.C13H19BrN2Si.C9H14BN.C7H5BrN2.2C6H12BO2.C5H5ClN2S/c1-3-24-27-12-10-23(29-24)22-16-30(33(31,32)20-8-6-17(2)7-9-20)25-21(22)13-19(15-28-25)18-5-4-11-26-14-18;1-17-8-10-20(11-9-17)34(30,31)28-16-22(29-32-24(2,3)25(4,5)33-29)21-13-19(15-27-23(21)28)18-7-6-12-26-14-18;1-16-5-7-19(8-6-16)33(30,31)29-15-21(22-9-11-26-24(28-22)32-2)20-12-18(14-27-23(20)29)17-4-3-10-25-13-17;1-18(2,3)23(4,5)22-12-16(19)15-9-14(11-21-17(15)22)13-7-6-8-20-10-13;1-18(2,3)22(4,5)21-10-8-14-11-16(13-20-17(14)21)15-7-6-9-19-12-15;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16;1-3-10(4-2)9-6-5-7-11-8-9;8-6-3-5-1-2-9-7(5)10-4-6;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5/h4-16H,3H2,1-2H3;6-16H,1-5H3;3-15H,1-2H3;6-12H,1-5H3;6-13H,1-5H3;6-9H,1-5H3;5-8H,3-4H2,1-2H3;1-4H,(H,9,10);2*1-4H3;2-3H,1H3
InChIKeyPDZFXZWAKYJWGL-UHFFFAOYSA-N
XLogP37.94
TPSA451.32 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds23
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003175.51
LogP ≤ 537.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

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 159336071?
The IUPAC name of CID 159336071 (CID 159336071) is not available.
What is the SMILES notation for CID 159336071?
The canonical SMILES for CID 159336071 is Brc1cnc2[nH]ccc2c1.CC(C)(C)[Si](C)(C)n1cc(Br)c2cc(-c3cccnc3)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(-c3cccnc3)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(Br)cnc21.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CCB(CC)c1cccnc1.CCc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cccnc4)cc23)n1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cccnc4)cc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(N3OC(C)(C)C(C)(C)O3)c3cc(-c4cccnc4)cnc32)cc1.
What is the InChIKey of CID 159336071?
The InChIKey is PDZFXZWAKYJWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S.C25H26N4O4S.C24H19N5O2S2.C18H22BrN3Si.C18H23N3Si.C13H19BrN2Si.C9H14BN.C7H5BrN2.2C6H12BO2.C5H5ClN2S/c1-3-24-27-12-10-23(29-24)22-16-30(33(31,32)20-8-6-17(2)7-9-20)25-21(22)13-19(15-28-25)18-5-4-11-26-14-18;1-17-8-10-20(11-9-17)34(30,31)28-16-22(29-32-24(2,3)25(4,5)33-29)21-13-19(15-27-23(21)28)18-7-6-12-26-14-18;1-16-5-7-19(8-6-16)33(30,31)29-15-21(22-9-11-26-24(28-22)32-2)20-12-18(14-27-23(20)29)17-4-3-10-25-13-17;1-18(2,3)23(4,5)22-12-16(19)15-9-14(11-21-17(15)22)13-7-6-8-20-10-13;1-18(2,3)22(4,5)21-10-8-14-11-16(13-20-17(14)21)15-7-6-9-19-12-15;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16;1-3-10(4-2)9-6-5-7-11-8-9;8-6-3-5-1-2-9-7(5)10-4-6;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5/h4-16H,3H2,1-2H3;6-16H,1-5H3;3-15H,1-2H3;6-12H,1-5H3;6-13H,1-5H3;6-9H,1-5H3;5-8H,3-4H2,1-2H3;1-4H,(H,9,10);2*1-4H3;2-3H,1H3.
What are the key properties of CID 159336071?
CID 159336071 has a molecular weight of 3175.51 g/mol, XLogP of 37.94, 23 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159336071 is sourced from PubChem (CID 159336071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).