CID 158868292

C85H119BrN8O6S2 — CID 158868292

IUPAC—
SMILESC.C.CCCCBr.CCCCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCCCSC1=NC2(C(=O)N1CCCC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C30H40N2O2S.C26H33N3O2.C22H24N2O2S.C4H9Br.CH5N.2CH4/c1-4-6-18-32-27(33)30(31-28(32)35-19-7-5-2)26-20-23(11-10-22-8-9-22)12-13-24(26)21-29(30)16-14-25(34-3)15-17-29;1-3-4-15-29-23(30)26(28-24(29)27)22-16-19(8-7-18-5-6-18)9-10-20(22)17-25(26)13-11-21(31-2)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;1-2-3-4-5;1-2;;/h12-13,20,22,25H,4-9,14-19,21H2,1-3H3;9-10,16,18,21H,3-6,11-15,17H2,1-2H3,(H2,27,28);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2-4H2,1H3;2H2,1H3;2*1H4
InChIKeyJBNHAOPKDJMGTB-UHFFFAOYSA-N
MW1492.97 g/mol
LogP15.85
Rot. Bonds14

About CID 158868292

CID 158868292 (PubChem CID 158868292) has the molecular formula C85H119BrN8O6S2 and a molecular weight of 1492.97 g/mol.

Molecular Properties

Compound NameCID 158868292
PubChem CID158868292
Molecular FormulaC85H119BrN8O6S2
Molecular Weight1492.97 g/mol
Exact Mass1490.79
IUPAC Name—
SMILESC.C.CCCCBr.CCCCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCCCSC1=NC2(C(=O)N1CCCC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C30H40N2O2S.C26H33N3O2.C22H24N2O2S.C4H9Br.CH5N.2CH4/c1-4-6-18-32-27(33)30(31-28(32)35-19-7-5-2)26-20-23(11-10-22-8-9-22)12-13-24(26)21-29(30)16-14-25(34-3)15-17-29;1-3-4-15-29-23(30)26(28-24(29)27)22-16-19(8-7-18-5-6-18)9-10-20(22)17-25(26)13-11-21(31-2)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;1-2-3-4-5;1-2;;/h12-13,20,22,25H,4-9,14-19,21H2,1-3H3;9-10,16,18,21H,3-6,11-15,17H2,1-2H3,(H2,27,28);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2-4H2,1H3;2H2,1H3;2*1H4
InChIKeyJBNHAOPKDJMGTB-UHFFFAOYSA-N
XLogP15.85
TPSA186.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.97
LogP ≤ 515.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 158868292?
The IUPAC name of CID 158868292 (CID 158868292) is not available.
What is the SMILES notation for CID 158868292?
The canonical SMILES for CID 158868292 is C.C.CCCCBr.CCCCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCCCSC1=NC2(C(=O)N1CCCC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 158868292?
The InChIKey is JBNHAOPKDJMGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S.C26H33N3O2.C22H24N2O2S.C4H9Br.CH5N.2CH4/c1-4-6-18-32-27(33)30(31-28(32)35-19-7-5-2)26-20-23(11-10-22-8-9-22)12-13-24(26)21-29(30)16-14-25(34-3)15-17-29;1-3-4-15-29-23(30)26(28-24(29)27)22-16-19(8-7-18-5-6-18)9-10-20(22)17-25(26)13-11-21(31-2)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;1-2-3-4-5;1-2;;/h12-13,20,22,25H,4-9,14-19,21H2,1-3H3;9-10,16,18,21H,3-6,11-15,17H2,1-2H3,(H2,27,28);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2-4H2,1H3;2H2,1H3;2*1H4.
What are the key properties of CID 158868292?
CID 158868292 has a molecular weight of 1492.97 g/mol, XLogP of 15.85, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158868292 is sourced from PubChem (CID 158868292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).