CID 160512710

C126H173BrIN17O14S2 — CID 160512710

IUPAC—
SMILESC1CCNC1.COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21N=C(SC)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21NC(=O)NC1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C2=O.I.N.NC=O
InChIInChI=1S/C23H31N3O2S.C22H30N4O2.C21H27N3O3.C21H27N3O2S.C19H25NO2.C15H17BrO2.C4H9N.CH3NO.HI.H3N/c1-25-20(27)23(24-21(25)29-3)19-14-17(26-12-4-5-13-26)7-6-16(19)15-22(23)10-8-18(28-2)9-11-22;1-25-19(27)22(24-20(25)23)18-13-16(26-11-3-4-12-26)6-5-15(18)14-21(22)9-7-17(28-2)8-10-21;1-27-16-6-8-20(9-7-16)13-14-4-5-15(24-10-2-3-11-24)12-17(14)21(20)18(25)22-19(26)23-21;1-26-16-6-8-20(9-7-16)13-14-4-5-15(24-10-2-3-11-24)12-17(14)21(20)18(25)22-19(27)23-21;1-22-16-6-8-19(9-7-16)13-14-4-5-15(12-17(14)18(19)21)20-10-2-3-11-20;1-18-12-4-6-15(7-5-12)9-10-2-3-11(16)8-13(10)14(15)17;1-2-4-5-3-1;2-1-3;;/h6-7,14,18H,4-5,8-13,15H2,1-3H3;5-6,13,17H,3-4,7-12,14H2,1-2H3,(H2,23,24);4-5,12,16H,2-3,6-11,13H2,1H3,(H2,22,23,25,26);4-5,12,16H,2-3,6-11,13H2,1H3,(H2,22,23,25,27);4-5,12,16H,2-3,6-11,13H2,1H3;2-3,8,12H,4-7,9H2,1H3;5H,1-4H2;1H,(H2,2,3);1H;1H3
InChIKeyZPVFJDLAHVWDQQ-UHFFFAOYSA-N
MW2420.82 g/mol
LogP18.89
Rot. Bonds11

About CID 160512710

CID 160512710 (PubChem CID 160512710) has the molecular formula C126H173BrIN17O14S2 and a molecular weight of 2420.82 g/mol.

Molecular Properties

Compound NameCID 160512710
PubChem CID160512710
Molecular FormulaC126H173BrIN17O14S2
Molecular Weight2420.82 g/mol
Exact Mass2418.10
IUPAC Name—
SMILESC1CCNC1.COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21N=C(SC)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21NC(=O)NC1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C2=O.I.N.NC=O
InChIInChI=1S/C23H31N3O2S.C22H30N4O2.C21H27N3O3.C21H27N3O2S.C19H25NO2.C15H17BrO2.C4H9N.CH3NO.HI.H3N/c1-25-20(27)23(24-21(25)29-3)19-14-17(26-12-4-5-13-26)7-6-16(19)15-22(23)10-8-18(28-2)9-11-22;1-25-19(27)22(24-20(25)23)18-13-16(26-11-3-4-12-26)6-5-15(18)14-21(22)9-7-17(28-2)8-10-21;1-27-16-6-8-20(9-7-16)13-14-4-5-15(24-10-2-3-11-24)12-17(14)21(20)18(25)22-19(26)23-21;1-26-16-6-8-20(9-7-16)13-14-4-5-15(24-10-2-3-11-24)12-17(14)21(20)18(25)22-19(27)23-21;1-22-16-6-8-19(9-7-16)13-14-4-5-15(12-17(14)18(19)21)20-10-2-3-11-20;1-18-12-4-6-15(7-5-12)9-10-2-3-11(16)8-13(10)14(15)17;1-2-4-5-3-1;2-1-3;;/h6-7,14,18H,4-5,8-13,15H2,1-3H3;5-6,13,17H,3-4,7-12,14H2,1-2H3,(H2,23,24);4-5,12,16H,2-3,6-11,13H2,1H3,(H2,22,23,25,26);4-5,12,16H,2-3,6-11,13H2,1H3,(H2,22,23,25,27);4-5,12,16H,2-3,6-11,13H2,1H3;2-3,8,12H,4-7,9H2,1H3;5H,1-4H2;1H,(H2,2,3);1H;1H3
InChIKeyZPVFJDLAHVWDQQ-UHFFFAOYSA-N
XLogP18.89
TPSA386.53 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002420.82
LogP ≤ 518.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160512710?
The IUPAC name of CID 160512710 (CID 160512710) is not available.
What is the SMILES notation for CID 160512710?
The canonical SMILES for CID 160512710 is C1CCNC1.COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21N=C(SC)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21NC(=O)NC1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(N3CCCC3)cc1C2=O.I.N.NC=O.
What is the InChIKey of CID 160512710?
The InChIKey is ZPVFJDLAHVWDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S.C22H30N4O2.C21H27N3O3.C21H27N3O2S.C19H25NO2.C15H17BrO2.C4H9N.CH3NO.HI.H3N/c1-25-20(27)23(24-21(25)29-3)19-14-17(26-12-4-5-13-26)7-6-16(19)15-22(23)10-8-18(28-2)9-11-22;1-25-19(27)22(24-20(25)23)18-13-16(26-11-3-4-12-26)6-5-15(18)14-21(22)9-7-17(28-2)8-10-21;1-27-16-6-8-20(9-7-16)13-14-4-5-15(24-10-2-3-11-24)12-17(14)21(20)18(25)22-19(26)23-21;1-26-16-6-8-20(9-7-16)13-14-4-5-15(24-10-2-3-11-24)12-17(14)21(20)18(25)22-19(27)23-21;1-22-16-6-8-19(9-7-16)13-14-4-5-15(12-17(14)18(19)21)20-10-2-3-11-20;1-18-12-4-6-15(7-5-12)9-10-2-3-11(16)8-13(10)14(15)17;1-2-4-5-3-1;2-1-3;;/h6-7,14,18H,4-5,8-13,15H2,1-3H3;5-6,13,17H,3-4,7-12,14H2,1-2H3,(H2,23,24);4-5,12,16H,2-3,6-11,13H2,1H3,(H2,22,23,25,26);4-5,12,16H,2-3,6-11,13H2,1H3,(H2,22,23,25,27);4-5,12,16H,2-3,6-11,13H2,1H3;2-3,8,12H,4-7,9H2,1H3;5H,1-4H2;1H,(H2,2,3);1H;1H3.
What are the key properties of CID 160512710?
CID 160512710 has a molecular weight of 2420.82 g/mol, XLogP of 18.89, 11 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160512710 is sourced from PubChem (CID 160512710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).