CID 157132006

C85H125IN8O7S2 — CID 157132006

IUPAC—
SMILESC.C.C.C.CCCI.CCCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCCSC1=NC2(C(=O)N1CCC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCO.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C28H36N2O2S.C25H31N3O2.C22H24N2O2S.C3H7I.C2H6O.CH5N.4CH4/c1-4-16-30-25(31)28(29-26(30)33-17-5-2)24-18-21(9-8-20-6-7-20)10-11-22(24)19-27(28)14-12-23(32-3)13-15-27;1-3-14-28-22(29)25(27-23(28)26)21-15-18(7-6-17-4-5-17)8-9-19(21)16-24(25)12-10-20(30-2)11-13-24;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;1-2-3;1-2;;;;/h10-11,18,20,23H,4-7,12-17,19H2,1-3H3;8-9,15,17,20H,3-5,10-14,16H2,1-2H3,(H2,26,27);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2-3H2,1H3;3H,2H2,1H3;2H2,1H3;4*1H4
InChIKeyAJEJGSFFHOJWCM-UHFFFAOYSA-N
MW1562.02 g/mol
LogP15.60
Rot. Bonds10

About CID 157132006

CID 157132006 (PubChem CID 157132006) has the molecular formula C85H125IN8O7S2 and a molecular weight of 1562.02 g/mol.

Molecular Properties

Compound NameCID 157132006
PubChem CID157132006
Molecular FormulaC85H125IN8O7S2
Molecular Weight1562.02 g/mol
Exact Mass1560.82
IUPAC Name—
SMILESC.C.C.C.CCCI.CCCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCCSC1=NC2(C(=O)N1CCC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCO.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C28H36N2O2S.C25H31N3O2.C22H24N2O2S.C3H7I.C2H6O.CH5N.4CH4/c1-4-16-30-25(31)28(29-26(30)33-17-5-2)24-18-21(9-8-20-6-7-20)10-11-22(24)19-27(28)14-12-23(32-3)13-15-27;1-3-14-28-22(29)25(27-23(28)26)21-15-18(7-6-17-4-5-17)8-9-19(21)16-24(25)12-10-20(30-2)11-13-24;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;1-2-3;1-2;;;;/h10-11,18,20,23H,4-7,12-17,19H2,1-3H3;8-9,15,17,20H,3-5,10-14,16H2,1-2H3,(H2,26,27);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2-3H2,1H3;3H,2H2,1H3;2H2,1H3;4*1H4
InChIKeyAJEJGSFFHOJWCM-UHFFFAOYSA-N
XLogP15.60
TPSA206.43 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.02
LogP ≤ 515.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 157132006?
The IUPAC name of CID 157132006 (CID 157132006) is not available.
What is the SMILES notation for CID 157132006?
The canonical SMILES for CID 157132006 is C.C.C.C.CCCI.CCCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCCSC1=NC2(C(=O)N1CCC)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.CCO.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 157132006?
The InChIKey is AJEJGSFFHOJWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S.C25H31N3O2.C22H24N2O2S.C3H7I.C2H6O.CH5N.4CH4/c1-4-16-30-25(31)28(29-26(30)33-17-5-2)24-18-21(9-8-20-6-7-20)10-11-22(24)19-27(28)14-12-23(32-3)13-15-27;1-3-14-28-22(29)25(27-23(28)26)21-15-18(7-6-17-4-5-17)8-9-19(21)16-24(25)12-10-20(30-2)11-13-24;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;1-2-3;1-2;;;;/h10-11,18,20,23H,4-7,12-17,19H2,1-3H3;8-9,15,17,20H,3-5,10-14,16H2,1-2H3,(H2,26,27);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2-3H2,1H3;3H,2H2,1H3;2H2,1H3;4*1H4.
What are the key properties of CID 157132006?
CID 157132006 has a molecular weight of 1562.02 g/mol, XLogP of 15.60, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157132006 is sourced from PubChem (CID 157132006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).