CID 162246702

C177H214B2Br7Cl3F5N29NaO33S4 — CID 162246702

IUPAC—
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Br)cc(CBr)c2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C)C1CCC(N)CC1.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.COCc1cc(Br)cc2cnc(F)nc12.COCc1cc(Br)cc2cnc(N)nc12.COCc1cc(Br)cc2cnc(NC(=O)OC(C)(C)C)nc12.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.C[O-].Cc1cc(Br)cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.Cc1cc(Br)cc2cnc(N)nc12.O=CC(F)(F)F.[B]=NS.[Na+]
InChIInChI=1S/C31H36ClN5O4S.C23H19ClFN3O4S.C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C8H18N2.C2HF3O.CH3O.CH4.BHNS.Na/c1-37(2)25-12-9-23(10-13-25)35-31-33-17-21-15-20(16-22(18-40-3)29(21)36-31)26-14-11-24(34-30(26)41-4)19-42(38,39)28-8-6-5-7-27(28)32;1-31-12-16-10-14(9-15-11-26-23(25)28-21(15)16)18-8-7-17(27-22(18)32-2)13-33(29,30)20-6-4-3-5-19(20)24;1-18(2)19(3,4)27-20(26-18)14-11-10-13(22-17(14)25-5)12-28(23,24)16-9-7-6-8-15(16)21;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-22-10-12-8-13(21)7-11(9-20)14(12)23-15;1-11-8-13(20)9-12-10-21-15(22-14(11)12)23(16(24)26-18(2,3)4)17(25)27-19(5,6)7;1-15(2,3)22-14(20)19-13-17-7-9-5-11(16)6-10(8-21-4)12(9)18-13;2*1-15-5-7-3-8(11)2-6-4-13-10(12)14-9(6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-10(2)8-5-3-7(9)4-6-8;3-2(4,5)1-6;1-2;;1-2-3;/h5-8,11,14-17,23,25H,9-10,12-13,18-19H2,1-4H3,(H,33,35,36);3-11H,12-13H2,1-2H3;6-11H,12H2,1-5H3;7-8,10H,9H2,1-6H3;8-10H,1-7H3;5-7H,8H2,1-4H3,(H,17,18,19,20);2-4H,5H2,1H3;2-4H,5H2,1H3,(H2,12,13,14);1-6H3;2-4H,1H3,(H2,11,12,13);7-8H,3-6,9H2,1-2H3;1H;1H3;1H4;3H;/q;;;;;;;;;;;;-1;;;+1
InChIKeyLUHGACZSYWFPGP-UHFFFAOYSA-N
MW4209.39 g/mol
LogP36.94
Rot. Bonds33

About CID 162246702

CID 162246702 (PubChem CID 162246702) has the molecular formula C177H214B2Br7Cl3F5N29NaO33S4 and a molecular weight of 4209.39 g/mol.

Molecular Properties

Compound NameCID 162246702
PubChem CID162246702
Molecular FormulaC177H214B2Br7Cl3F5N29NaO33S4
Molecular Weight4209.39 g/mol
Exact Mass4198.82
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Br)cc(CBr)c2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C)C1CCC(N)CC1.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.COCc1cc(Br)cc2cnc(F)nc12.COCc1cc(Br)cc2cnc(N)nc12.COCc1cc(Br)cc2cnc(NC(=O)OC(C)(C)C)nc12.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.C[O-].Cc1cc(Br)cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.Cc1cc(Br)cc2cnc(N)nc12.O=CC(F)(F)F.[B]=NS.[Na+]
InChIInChI=1S/C31H36ClN5O4S.C23H19ClFN3O4S.C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C8H18N2.C2HF3O.CH3O.CH4.BHNS.Na/c1-37(2)25-12-9-23(10-13-25)35-31-33-17-21-15-20(16-22(18-40-3)29(21)36-31)26-14-11-24(34-30(26)41-4)19-42(38,39)28-8-6-5-7-27(28)32;1-31-12-16-10-14(9-15-11-26-23(25)28-21(15)16)18-8-7-17(27-22(18)32-2)13-33(29,30)20-6-4-3-5-19(20)24;1-18(2)19(3,4)27-20(26-18)14-11-10-13(22-17(14)25-5)12-28(23,24)16-9-7-6-8-15(16)21;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-22-10-12-8-13(21)7-11(9-20)14(12)23-15;1-11-8-13(20)9-12-10-21-15(22-14(11)12)23(16(24)26-18(2,3)4)17(25)27-19(5,6)7;1-15(2,3)22-14(20)19-13-17-7-9-5-11(16)6-10(8-21-4)12(9)18-13;2*1-15-5-7-3-8(11)2-6-4-13-10(12)14-9(6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-10(2)8-5-3-7(9)4-6-8;3-2(4,5)1-6;1-2;;1-2-3;/h5-8,11,14-17,23,25H,9-10,12-13,18-19H2,1-4H3,(H,33,35,36);3-11H,12-13H2,1-2H3;6-11H,12H2,1-5H3;7-8,10H,9H2,1-6H3;8-10H,1-7H3;5-7H,8H2,1-4H3,(H,17,18,19,20);2-4H,5H2,1H3;2-4H,5H2,1H3,(H2,12,13,14);1-6H3;2-4H,1H3,(H2,11,12,13);7-8H,3-6,9H2,1-2H3;1H;1H3;1H4;3H;/q;;;;;;;;;;;;-1;;;+1
InChIKeyLUHGACZSYWFPGP-UHFFFAOYSA-N
XLogP36.94
TPSA800.53 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds33
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004209.39
LogP ≤ 536.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162246702?
The IUPAC name of CID 162246702 (CID 162246702) is not available.
What is the SMILES notation for CID 162246702?
The canonical SMILES for CID 162246702 is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Br)cc(CBr)c2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C)C1CCC(N)CC1.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.COCc1cc(Br)cc2cnc(F)nc12.COCc1cc(Br)cc2cnc(N)nc12.COCc1cc(Br)cc2cnc(NC(=O)OC(C)(C)C)nc12.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.C[O-].Cc1cc(Br)cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.Cc1cc(Br)cc2cnc(N)nc12.O=CC(F)(F)F.[B]=NS.[Na+].
What is the InChIKey of CID 162246702?
The InChIKey is LUHGACZSYWFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4S.C23H19ClFN3O4S.C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C8H18N2.C2HF3O.CH3O.CH4.BHNS.Na/c1-37(2)25-12-9-23(10-13-25)35-31-33-17-21-15-20(16-22(18-40-3)29(21)36-31)26-14-11-24(34-30(26)41-4)19-42(38,39)28-8-6-5-7-27(28)32;1-31-12-16-10-14(9-15-11-26-23(25)28-21(15)16)18-8-7-17(27-22(18)32-2)13-33(29,30)20-6-4-3-5-19(20)24;1-18(2)19(3,4)27-20(26-18)14-11-10-13(22-17(14)25-5)12-28(23,24)16-9-7-6-8-15(16)21;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-22-10-12-8-13(21)7-11(9-20)14(12)23-15;1-11-8-13(20)9-12-10-21-15(22-14(11)12)23(16(24)26-18(2,3)4)17(25)27-19(5,6)7;1-15(2,3)22-14(20)19-13-17-7-9-5-11(16)6-10(8-21-4)12(9)18-13;2*1-15-5-7-3-8(11)2-6-4-13-10(12)14-9(6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-10(2)8-5-3-7(9)4-6-8;3-2(4,5)1-6;1-2;;1-2-3;/h5-8,11,14-17,23,25H,9-10,12-13,18-19H2,1-4H3,(H,33,35,36);3-11H,12-13H2,1-2H3;6-11H,12H2,1-5H3;7-8,10H,9H2,1-6H3;8-10H,1-7H3;5-7H,8H2,1-4H3,(H,17,18,19,20);2-4H,5H2,1H3;2-4H,5H2,1H3,(H2,12,13,14);1-6H3;2-4H,1H3,(H2,11,12,13);7-8H,3-6,9H2,1-2H3;1H;1H3;1H4;3H;/q;;;;;;;;;;;;-1;;;+1.
What are the key properties of CID 162246702?
CID 162246702 has a molecular weight of 4209.39 g/mol, XLogP of 36.94, 33 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162246702 is sourced from PubChem (CID 162246702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).