CID 160543574

C134H213AlB3Br2ClN20O23Si4 — CID 160543574

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(O)C(C)(C)O.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H39ClN6O4Si.C29H47BN4O6Si.C23H35BrN4O4Si.C16H23BrN2O3Si.C11H16N2.C9H18N2O2.C6H12B2O2.C6H14O2.3CH3.Al/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)29(39)28-35-26-17-21(25-18-23(32)22-19-33-10-9-24(22)34-25)7-8-27(26)38(28)20-41-15-16-43(4,5)6;1-27(2,3)38-26(36)33-15-13-32(14-16-33)25(35)24-31-22-19-21(30-39-28(4,5)29(6,7)40-30)11-12-23(22)34(24)20-37-17-18-41(8,9)10;1-23(2,3)32-22(30)27-11-9-26(10-12-27)21(29)20-25-18-15-17(24)7-8-19(18)28(20)16-31-13-14-33(4,5)6;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;;;;/h7-10,17-19H,11-16,20H2,1-6H3;11-12,19H,13-18,20H2,1-10H3;7-8,15H,9-14,16H2,1-6H3;6-7,10H,5,8-9,11H2,1-4H3;3-6H,1-2,7-9,12H2;10H,4-7H2,1-3H3;1-4H3;7-8H,1-4H3;3*1H3;
InChIKeyHYIMSKCYGHCDTQ-UHFFFAOYSA-N
MW2839.32 g/mol
LogP25.07
Rot. Bonds30

About CID 160543574

CID 160543574 (PubChem CID 160543574) has the molecular formula C134H213AlB3Br2ClN20O23Si4 and a molecular weight of 2839.32 g/mol.

Molecular Properties

Compound NameCID 160543574
PubChem CID160543574
Molecular FormulaC134H213AlB3Br2ClN20O23Si4
Molecular Weight2839.32 g/mol
Exact Mass2835.33
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(O)C(C)(C)O.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H39ClN6O4Si.C29H47BN4O6Si.C23H35BrN4O4Si.C16H23BrN2O3Si.C11H16N2.C9H18N2O2.C6H12B2O2.C6H14O2.3CH3.Al/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)29(39)28-35-26-17-21(25-18-23(32)22-19-33-10-9-24(22)34-25)7-8-27(26)38(28)20-41-15-16-43(4,5)6;1-27(2,3)38-26(36)33-15-13-32(14-16-33)25(35)24-31-22-19-21(30-39-28(4,5)29(6,7)40-30)11-12-23(22)34(24)20-37-17-18-41(8,9)10;1-23(2,3)32-22(30)27-11-9-26(10-12-27)21(29)20-25-18-15-17(24)7-8-19(18)28(20)16-31-13-14-33(4,5)6;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;;;;/h7-10,17-19H,11-16,20H2,1-6H3;11-12,19H,13-18,20H2,1-10H3;7-8,15H,9-14,16H2,1-6H3;6-7,10H,5,8-9,11H2,1-4H3;3-6H,1-2,7-9,12H2;10H,4-7H2,1-3H3;1-4H3;7-8H,1-4H3;3*1H3;
InChIKeyHYIMSKCYGHCDTQ-UHFFFAOYSA-N
XLogP25.07
TPSA458.04 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002839.32
LogP ≤ 525.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160543574?
The IUPAC name of CID 160543574 (CID 160543574) is not available.
What is the SMILES notation for CID 160543574?
The canonical SMILES for CID 160543574 is CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(O)C(C)(C)O.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 160543574?
The InChIKey is HYIMSKCYGHCDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O4Si.C29H47BN4O6Si.C23H35BrN4O4Si.C16H23BrN2O3Si.C11H16N2.C9H18N2O2.C6H12B2O2.C6H14O2.3CH3.Al/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)29(39)28-35-26-17-21(25-18-23(32)22-19-33-10-9-24(22)34-25)7-8-27(26)38(28)20-41-15-16-43(4,5)6;1-27(2,3)38-26(36)33-15-13-32(14-16-33)25(35)24-31-22-19-21(30-39-28(4,5)29(6,7)40-30)11-12-23(22)34(24)20-37-17-18-41(8,9)10;1-23(2,3)32-22(30)27-11-9-26(10-12-27)21(29)20-25-18-15-17(24)7-8-19(18)28(20)16-31-13-14-33(4,5)6;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;;;;/h7-10,17-19H,11-16,20H2,1-6H3;11-12,19H,13-18,20H2,1-10H3;7-8,15H,9-14,16H2,1-6H3;6-7,10H,5,8-9,11H2,1-4H3;3-6H,1-2,7-9,12H2;10H,4-7H2,1-3H3;1-4H3;7-8H,1-4H3;3*1H3;.
What are the key properties of CID 160543574?
CID 160543574 has a molecular weight of 2839.32 g/mol, XLogP of 25.07, 30 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160543574 is sourced from PubChem (CID 160543574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).