CID 159664585

C89H133BrN8O7S2 — CID 159664585

IUPAC—
SMILESC.C.C.C.CCC(C)Br.CCC(C)N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCC(C)SC1=NC2(C(=O)N1C(C)CC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCO.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C30H40N2O2S.C26H33N3O2.C22H24N2O2S.C4H9Br.C2H6O.CH5N.4CH4/c1-6-20(3)32-27(33)30(31-28(32)35-21(4)7-2)26-18-23(11-10-22-8-9-22)12-13-24(26)19-29(30)16-14-25(34-5)15-17-29;1-4-17(2)29-23(30)26(28-24(29)27)22-15-19(8-7-18-5-6-18)9-10-20(22)16-25(26)13-11-21(31-3)12-14-25;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;1-3-4(2)5;1-2-3;1-2;;;;/h12-13,18,20-22,25H,6-9,14-17,19H2,1-5H3;9-10,15,17-18,21H,4-6,11-14,16H2,1-3H3,(H2,27,28);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);4H,3H2,1-2H3;3H,2H2,1H3;2H2,1H3;4*1H4
InChIKeyMTFWKMIXSUMBAG-UHFFFAOYSA-N
MW1571.13 g/mol
LogP17.11
Rot. Bonds10

About CID 159664585

CID 159664585 (PubChem CID 159664585) has the molecular formula C89H133BrN8O7S2 and a molecular weight of 1571.13 g/mol.

Molecular Properties

Compound NameCID 159664585
PubChem CID159664585
Molecular FormulaC89H133BrN8O7S2
Molecular Weight1571.13 g/mol
Exact Mass1568.89
IUPAC Name—
SMILESC.C.C.C.CCC(C)Br.CCC(C)N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCC(C)SC1=NC2(C(=O)N1C(C)CC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCO.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C30H40N2O2S.C26H33N3O2.C22H24N2O2S.C4H9Br.C2H6O.CH5N.4CH4/c1-6-20(3)32-27(33)30(31-28(32)35-21(4)7-2)26-18-23(11-10-22-8-9-22)12-13-24(26)19-29(30)16-14-25(34-5)15-17-29;1-4-17(2)29-23(30)26(28-24(29)27)22-15-19(8-7-18-5-6-18)9-10-20(22)16-25(26)13-11-21(31-3)12-14-25;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;1-3-4(2)5;1-2-3;1-2;;;;/h12-13,18,20-22,25H,6-9,14-17,19H2,1-5H3;9-10,15,17-18,21H,4-6,11-14,16H2,1-3H3,(H2,27,28);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);4H,3H2,1-2H3;3H,2H2,1H3;2H2,1H3;4*1H4
InChIKeyMTFWKMIXSUMBAG-UHFFFAOYSA-N
XLogP17.11
TPSA206.43 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.13
LogP ≤ 517.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159664585?
The IUPAC name of CID 159664585 (CID 159664585) is not available.
What is the SMILES notation for CID 159664585?
The canonical SMILES for CID 159664585 is C.C.C.C.CCC(C)Br.CCC(C)N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCC(C)SC1=NC2(C(=O)N1C(C)CC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCO.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 159664585?
The InChIKey is MTFWKMIXSUMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S.C26H33N3O2.C22H24N2O2S.C4H9Br.C2H6O.CH5N.4CH4/c1-6-20(3)32-27(33)30(31-28(32)35-21(4)7-2)26-18-23(11-10-22-8-9-22)12-13-24(26)19-29(30)16-14-25(34-5)15-17-29;1-4-17(2)29-23(30)26(28-24(29)27)22-15-19(8-7-18-5-6-18)9-10-20(22)16-25(26)13-11-21(31-3)12-14-25;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;1-3-4(2)5;1-2-3;1-2;;;;/h12-13,18,20-22,25H,6-9,14-17,19H2,1-5H3;9-10,15,17-18,21H,4-6,11-14,16H2,1-3H3,(H2,27,28);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);4H,3H2,1-2H3;3H,2H2,1H3;2H2,1H3;4*1H4.
What are the key properties of CID 159664585?
CID 159664585 has a molecular weight of 1571.13 g/mol, XLogP of 17.11, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159664585 is sourced from PubChem (CID 159664585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).