CID 158329629

C176H176B24Br3FN10O23S12 — CID 158329629

IUPAC—
SMILESBrc1ccc(Br)cc1.C.C=C=C=C=C=C=C=C=C=C=C.C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c(S(=O)(=O)c2ccccn2)c1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c(Sc2ccccn2)c1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2S(=O)(=O)c2ccccn2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2Sc2ccccn2)cc1.CC(C)c1ccc(SOOF)cc1.CSc1ccccn1.[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/2C24H26N2O5S2.2C24H26N2O3S2.C19H23NO3S.C15H15BrO2S.C13H4.C11H4.C9H11FO2S.C6H4Br2.C6H7NS.CH4.B13.B11/c1-18(2)19-6-11-22(23(17-19)33(29,30)24-5-3-4-12-25-24)32(27,28)21-9-7-20(8-10-21)26-13-15-31-16-14-26;1-18(2)19-6-9-21(10-7-19)32(27,28)22-11-8-20(26-13-15-31-16-14-26)17-23(22)33(29,30)24-5-3-4-12-25-24;1-18(2)19-6-11-23(22(17-19)30-24-5-3-4-12-25-24)31(27,28)21-9-7-20(8-10-21)26-13-15-29-16-14-26;1-18(2)19-6-9-21(10-7-19)31(27,28)23-11-8-20(26-13-15-29-16-14-26)17-22(23)30-24-5-3-4-12-25-24;1-15(2)16-3-7-18(8-4-16)24(21,22)19-9-5-17(6-10-19)20-11-13-23-14-12-20;1-11(2)12-3-7-14(8-4-12)19(17,18)15-9-5-13(16)6-10-15;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-7(2)8-3-5-9(6-4-8)13-12-11-10;7-5-1-2-6(8)4-3-5;1-8-6-4-2-3-5-7-6;;1-8-12(9(2)3)13(10(4)5)11(6)7;1-7-10(6)11(8(2)3)9(4)5/h2*3-12,17-18H,13-16H2,1-2H3;2*3-12,17-18H,13-16H2,1-2H3;3-10,15H,11-14H2,1-2H3;3-11H,1-2H3;1-2H2;1-2H2;3-7H,1-2H3;1-4H;2-5H,1H3;1H4;;
InChIKeyAKCPTSRXGHTONX-UHFFFAOYSA-N
MW3702.39 g/mol
LogP30.22
Rot. Bonds45

About CID 158329629

CID 158329629 (PubChem CID 158329629) has the molecular formula C176H176B24Br3FN10O23S12 and a molecular weight of 3702.39 g/mol.

Molecular Properties

Compound NameCID 158329629
PubChem CID158329629
Molecular FormulaC176H176B24Br3FN10O23S12
Molecular Weight3702.39 g/mol
Exact Mass3700.93
IUPAC Name—
SMILESBrc1ccc(Br)cc1.C.C=C=C=C=C=C=C=C=C=C=C.C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c(S(=O)(=O)c2ccccn2)c1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c(Sc2ccccn2)c1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2S(=O)(=O)c2ccccn2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2Sc2ccccn2)cc1.CC(C)c1ccc(SOOF)cc1.CSc1ccccn1.[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/2C24H26N2O5S2.2C24H26N2O3S2.C19H23NO3S.C15H15BrO2S.C13H4.C11H4.C9H11FO2S.C6H4Br2.C6H7NS.CH4.B13.B11/c1-18(2)19-6-11-22(23(17-19)33(29,30)24-5-3-4-12-25-24)32(27,28)21-9-7-20(8-10-21)26-13-15-31-16-14-26;1-18(2)19-6-9-21(10-7-19)32(27,28)22-11-8-20(26-13-15-31-16-14-26)17-23(22)33(29,30)24-5-3-4-12-25-24;1-18(2)19-6-11-23(22(17-19)30-24-5-3-4-12-25-24)31(27,28)21-9-7-20(8-10-21)26-13-15-29-16-14-26;1-18(2)19-6-9-21(10-7-19)31(27,28)23-11-8-20(26-13-15-29-16-14-26)17-22(23)30-24-5-3-4-12-25-24;1-15(2)16-3-7-18(8-4-16)24(21,22)19-9-5-17(6-10-19)20-11-13-23-14-12-20;1-11(2)12-3-7-14(8-4-12)19(17,18)15-9-5-13(16)6-10-15;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-7(2)8-3-5-9(6-4-8)13-12-11-10;7-5-1-2-6(8)4-3-5;1-8-6-4-2-3-5-7-6;;1-8-12(9(2)3)13(10(4)5)11(6)7;1-7-10(6)11(8(2)3)9(4)5/h2*3-12,17-18H,13-16H2,1-2H3;2*3-12,17-18H,13-16H2,1-2H3;3-10,15H,11-14H2,1-2H3;3-11H,1-2H3;1-2H2;1-2H2;3-7H,1-2H3;1-4H;2-5H,1H3;1H4;;
InChIKeyAKCPTSRXGHTONX-UHFFFAOYSA-N
XLogP30.22
TPSA418.38 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds45
Heavy Atoms249
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003702.39
LogP ≤ 530.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158329629?
The IUPAC name of CID 158329629 (CID 158329629) is not available.
What is the SMILES notation for CID 158329629?
The canonical SMILES for CID 158329629 is Brc1ccc(Br)cc1.C.C=C=C=C=C=C=C=C=C=C=C.C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c(S(=O)(=O)c2ccccn2)c1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c(Sc2ccccn2)c1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2S(=O)(=O)c2ccccn2)cc1.CC(C)c1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2Sc2ccccn2)cc1.CC(C)c1ccc(SOOF)cc1.CSc1ccccn1.[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158329629?
The InChIKey is AKCPTSRXGHTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N2O5S2.2C24H26N2O3S2.C19H23NO3S.C15H15BrO2S.C13H4.C11H4.C9H11FO2S.C6H4Br2.C6H7NS.CH4.B13.B11/c1-18(2)19-6-11-22(23(17-19)33(29,30)24-5-3-4-12-25-24)32(27,28)21-9-7-20(8-10-21)26-13-15-31-16-14-26;1-18(2)19-6-9-21(10-7-19)32(27,28)22-11-8-20(26-13-15-31-16-14-26)17-23(22)33(29,30)24-5-3-4-12-25-24;1-18(2)19-6-11-23(22(17-19)30-24-5-3-4-12-25-24)31(27,28)21-9-7-20(8-10-21)26-13-15-29-16-14-26;1-18(2)19-6-9-21(10-7-19)31(27,28)23-11-8-20(26-13-15-29-16-14-26)17-22(23)30-24-5-3-4-12-25-24;1-15(2)16-3-7-18(8-4-16)24(21,22)19-9-5-17(6-10-19)20-11-13-23-14-12-20;1-11(2)12-3-7-14(8-4-12)19(17,18)15-9-5-13(16)6-10-15;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-7(2)8-3-5-9(6-4-8)13-12-11-10;7-5-1-2-6(8)4-3-5;1-8-6-4-2-3-5-7-6;;1-8-12(9(2)3)13(10(4)5)11(6)7;1-7-10(6)11(8(2)3)9(4)5/h2*3-12,17-18H,13-16H2,1-2H3;2*3-12,17-18H,13-16H2,1-2H3;3-10,15H,11-14H2,1-2H3;3-11H,1-2H3;1-2H2;1-2H2;3-7H,1-2H3;1-4H;2-5H,1H3;1H4;;.
What are the key properties of CID 158329629?
CID 158329629 has a molecular weight of 3702.39 g/mol, XLogP of 30.22, 45 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158329629 is sourced from PubChem (CID 158329629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).