CID 165020272

C170H181B3Br4ClN28O23 — CID 165020272

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.CC[N+](=O)[O-].COc1ccc(CCl)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)CC4)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(Br)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(O[B]O)cc2)cc1.Cc1cc(C(=O)O)ccc1Br.Cc1n[nH]nc1-c1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C38H39N7O4.C33H31N7O2.C21H24N4O3.C17H17BN3O3.C17H16BrN3O.C10H20B2O4.C9H8BrN3.C8H7BrO2.C8H9ClO.C7H5BrO.C2H5NO2/c1-25-34(43(41-40-25)23-27-11-17-31(48-5)18-12-27)28-13-15-30(16-14-28)44-35-29(21-26-9-7-6-8-10-26)22-39-45(35)33-24-42(20-19-32(33)36(44)46)37(47)49-38(2,3)4;1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41;1-21(2,3)28-20(27)24-10-9-16-17(13-24)25-18(23-19(16)26)15(12-22-25)11-14-7-5-4-6-8-14;1-12-17(14-5-9-16(10-6-14)24-18-22)21(20-19-12)11-13-3-7-15(23-2)8-4-13;1-12-17(14-5-7-15(18)8-6-14)21(20-19-12)11-13-3-9-16(22-2)10-4-13;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-6-9(12-13-11-6)7-2-4-8(10)5-3-7;1-5-4-6(8(10)11)2-3-7(5)9;1-10-8-4-2-7(6-9)3-5-8;8-7-3-1-6(5-9)2-4-7;1-2-3(4)5/h6-18,22H,19-21,23-24H2,1-5H3;3-15,19,34H,16-18,20-21H2,1-2H3;4-8,12H,9-11,13H2,1-3H3,(H,23,26);3-10,22H,11H2,1-2H3;3-10H,11H2,1-2H3;5-8H2,1-4H3;2-5H,1H3,(H,11,12,13);2-4H,1H3,(H,10,11);2-5H,6H2,1H3;1-5H;2H2,1H3
InChIKeyHHWVMJYNWLPSJQ-UHFFFAOYSA-N
MW3372.00 g/mol
LogP30.70
Rot. Bonds33

About CID 165020272

CID 165020272 (PubChem CID 165020272) has the molecular formula C170H181B3Br4ClN28O23 and a molecular weight of 3372.00 g/mol.

Molecular Properties

Compound NameCID 165020272
PubChem CID165020272
Molecular FormulaC170H181B3Br4ClN28O23
Molecular Weight3372.00 g/mol
Exact Mass3366.06
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.CC[N+](=O)[O-].COc1ccc(CCl)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)CC4)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(Br)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(O[B]O)cc2)cc1.Cc1cc(C(=O)O)ccc1Br.Cc1n[nH]nc1-c1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C38H39N7O4.C33H31N7O2.C21H24N4O3.C17H17BN3O3.C17H16BrN3O.C10H20B2O4.C9H8BrN3.C8H7BrO2.C8H9ClO.C7H5BrO.C2H5NO2/c1-25-34(43(41-40-25)23-27-11-17-31(48-5)18-12-27)28-13-15-30(16-14-28)44-35-29(21-26-9-7-6-8-10-26)22-39-45(35)33-24-42(20-19-32(33)36(44)46)37(47)49-38(2,3)4;1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41;1-21(2,3)28-20(27)24-10-9-16-17(13-24)25-18(23-19(16)26)15(12-22-25)11-14-7-5-4-6-8-14;1-12-17(14-5-9-16(10-6-14)24-18-22)21(20-19-12)11-13-3-7-15(23-2)8-4-13;1-12-17(14-5-7-15(18)8-6-14)21(20-19-12)11-13-3-9-16(22-2)10-4-13;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-6-9(12-13-11-6)7-2-4-8(10)5-3-7;1-5-4-6(8(10)11)2-3-7(5)9;1-10-8-4-2-7(6-9)3-5-8;8-7-3-1-6(5-9)2-4-7;1-2-3(4)5/h6-18,22H,19-21,23-24H2,1-5H3;3-15,19,34H,16-18,20-21H2,1-2H3;4-8,12H,9-11,13H2,1-3H3,(H,23,26);3-10,22H,11H2,1-2H3;3-10H,11H2,1-2H3;5-8H2,1-4H3;2-5H,1H3,(H,11,12,13);2-4H,1H3,(H,10,11);2-5H,6H2,1H3;1-5H;2H2,1H3
InChIKeyHHWVMJYNWLPSJQ-UHFFFAOYSA-N
XLogP30.70
TPSA574.32 Ų
H-Bond Donors5
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003372.00
LogP ≤ 530.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165020272?
The IUPAC name of CID 165020272 (CID 165020272) is not available.
What is the SMILES notation for CID 165020272?
The canonical SMILES for CID 165020272 is CC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.CC[N+](=O)[O-].COc1ccc(CCl)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)CC4)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(Br)cc2)cc1.COc1ccc(Cn2nnc(C)c2-c2ccc(O[B]O)cc2)cc1.Cc1cc(C(=O)O)ccc1Br.Cc1n[nH]nc1-c1ccc(Br)cc1.O=Cc1ccc(Br)cc1.
What is the InChIKey of CID 165020272?
The InChIKey is HHWVMJYNWLPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O4.C33H31N7O2.C21H24N4O3.C17H17BN3O3.C17H16BrN3O.C10H20B2O4.C9H8BrN3.C8H7BrO2.C8H9ClO.C7H5BrO.C2H5NO2/c1-25-34(43(41-40-25)23-27-11-17-31(48-5)18-12-27)28-13-15-30(16-14-28)44-35-29(21-26-9-7-6-8-10-26)22-39-45(35)33-24-42(20-19-32(33)36(44)46)37(47)49-38(2,3)4;1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41;1-21(2,3)28-20(27)24-10-9-16-17(13-24)25-18(23-19(16)26)15(12-22-25)11-14-7-5-4-6-8-14;1-12-17(14-5-9-16(10-6-14)24-18-22)21(20-19-12)11-13-3-7-15(23-2)8-4-13;1-12-17(14-5-7-15(18)8-6-14)21(20-19-12)11-13-3-9-16(22-2)10-4-13;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-6-9(12-13-11-6)7-2-4-8(10)5-3-7;1-5-4-6(8(10)11)2-3-7(5)9;1-10-8-4-2-7(6-9)3-5-8;8-7-3-1-6(5-9)2-4-7;1-2-3(4)5/h6-18,22H,19-21,23-24H2,1-5H3;3-15,19,34H,16-18,20-21H2,1-2H3;4-8,12H,9-11,13H2,1-3H3,(H,23,26);3-10,22H,11H2,1-2H3;3-10H,11H2,1-2H3;5-8H2,1-4H3;2-5H,1H3,(H,11,12,13);2-4H,1H3,(H,10,11);2-5H,6H2,1H3;1-5H;2H2,1H3.
What are the key properties of CID 165020272?
CID 165020272 has a molecular weight of 3372.00 g/mol, XLogP of 30.70, 33 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165020272 is sourced from PubChem (CID 165020272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).