CID 161434602

C161H158BN20Na2O11 — CID 161434602

IUPAC—
SMILESCC(=O)C1C2CC3CC1CC(NC(=O)Nc1ccc(C#N)cc1)(C3)C2.CC[O-].CO.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)/C=C/c2ccccc2-c2cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn2)C(C4)C3)cc1.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.[B].[H-].[Na+].[Na+]
InChIInChI=1S/C49H43N5O2.C30H31N5O2.C30H29N5O2.C29H22N2O.C20H23N3O2.C2H5O.CH4O.B.2Na.H/c50-31-34-20-23-42(24-21-34)52-47(56)53-48-28-35-26-37(29-48)46(38(27-35)30-48)45(55)25-22-36-12-10-11-19-43(36)44-32-54(33-51-44)49(39-13-4-1-5-14-39,40-15-6-2-7-16-40)41-17-8-3-9-18-41;2*31-15-18-5-7-22(8-6-18)33-29(37)34-30-12-19-9-20(13-30)28(21(10-19)14-30)27(36)11-25-23-3-1-2-4-24(23)26-16-32-17-35(25)26;32-21-23-12-10-11-19-27(23)28-20-31(22-30-28)29(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;1-12(24)18-15-6-14-7-16(18)10-20(8-14,9-15)23-19(25)22-17-4-2-13(11-21)3-5-17;1-2-3;1-2;;;;/h1-25,32-33,35,37-38,46H,26-30H2,(H2,52,53,56);1-8,16-17,19-21,25,27-28,36H,9-14H2,(H2,33,34,37);1-8,16-17,19-21,25,28H,9-14H2,(H2,33,34,37);1-22H;2-5,14-16,18H,6-10H2,1H3,(H2,22,23,25);2H2,1H3;2H,1H3;;;;/q;;;;;-1;;;2*+1;-1/b25-22+;;;;;;;;;;
InChIKeyHJZQOKQUCABYLC-VPHIRVOZSA-N
MW2605.96 g/mol
LogP22.63
Rot. Bonds29

About CID 161434602

CID 161434602 (PubChem CID 161434602) has the molecular formula C161H158BN20Na2O11 and a molecular weight of 2605.96 g/mol.

Molecular Properties

Compound NameCID 161434602
PubChem CID161434602
Molecular FormulaC161H158BN20Na2O11
Molecular Weight2605.96 g/mol
Exact Mass2604.23
IUPAC Name—
SMILESCC(=O)C1C2CC3CC1CC(NC(=O)Nc1ccc(C#N)cc1)(C3)C2.CC[O-].CO.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)/C=C/c2ccccc2-c2cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn2)C(C4)C3)cc1.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.[B].[H-].[Na+].[Na+]
InChIInChI=1S/C49H43N5O2.C30H31N5O2.C30H29N5O2.C29H22N2O.C20H23N3O2.C2H5O.CH4O.B.2Na.H/c50-31-34-20-23-42(24-21-34)52-47(56)53-48-28-35-26-37(29-48)46(38(27-35)30-48)45(55)25-22-36-12-10-11-19-43(36)44-32-54(33-51-44)49(39-13-4-1-5-14-39,40-15-6-2-7-16-40)41-17-8-3-9-18-41;2*31-15-18-5-7-22(8-6-18)33-29(37)34-30-12-19-9-20(13-30)28(21(10-19)14-30)27(36)11-25-23-3-1-2-4-24(23)26-16-32-17-35(25)26;32-21-23-12-10-11-19-27(23)28-20-31(22-30-28)29(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;1-12(24)18-15-6-14-7-16(18)10-20(8-14,9-15)23-19(25)22-17-4-2-13(11-21)3-5-17;1-2-3;1-2;;;;/h1-25,32-33,35,37-38,46H,26-30H2,(H2,52,53,56);1-8,16-17,19-21,25,27-28,36H,9-14H2,(H2,33,34,37);1-8,16-17,19-21,25,28H,9-14H2,(H2,33,34,37);1-22H;2-5,14-16,18H,6-10H2,1H3,(H2,22,23,25);2H2,1H3;2H,1H3;;;;/q;;;;;-1;;;2*+1;-1/b25-22+;;;;;;;;;;
InChIKeyHJZQOKQUCABYLC-VPHIRVOZSA-N
XLogP22.63
TPSA462.76 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002605.96
LogP ≤ 522.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161434602?
The IUPAC name of CID 161434602 (CID 161434602) is not available.
What is the SMILES notation for CID 161434602?
The canonical SMILES for CID 161434602 is CC(=O)C1C2CC3CC1CC(NC(=O)Nc1ccc(C#N)cc1)(C3)C2.CC[O-].CO.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)/C=C/c2ccccc2-c2cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn2)C(C4)C3)cc1.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.[B].[H-].[Na+].[Na+].
What is the InChIKey of CID 161434602?
The InChIKey is HJZQOKQUCABYLC-VPHIRVOZSA-N. The full InChI is InChI=1S/C49H43N5O2.C30H31N5O2.C30H29N5O2.C29H22N2O.C20H23N3O2.C2H5O.CH4O.B.2Na.H/c50-31-34-20-23-42(24-21-34)52-47(56)53-48-28-35-26-37(29-48)46(38(27-35)30-48)45(55)25-22-36-12-10-11-19-43(36)44-32-54(33-51-44)49(39-13-4-1-5-14-39,40-15-6-2-7-16-40)41-17-8-3-9-18-41;2*31-15-18-5-7-22(8-6-18)33-29(37)34-30-12-19-9-20(13-30)28(21(10-19)14-30)27(36)11-25-23-3-1-2-4-24(23)26-16-32-17-35(25)26;32-21-23-12-10-11-19-27(23)28-20-31(22-30-28)29(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;1-12(24)18-15-6-14-7-16(18)10-20(8-14,9-15)23-19(25)22-17-4-2-13(11-21)3-5-17;1-2-3;1-2;;;;/h1-25,32-33,35,37-38,46H,26-30H2,(H2,52,53,56);1-8,16-17,19-21,25,27-28,36H,9-14H2,(H2,33,34,37);1-8,16-17,19-21,25,28H,9-14H2,(H2,33,34,37);1-22H;2-5,14-16,18H,6-10H2,1H3,(H2,22,23,25);2H2,1H3;2H,1H3;;;;/q;;;;;-1;;;2*+1;-1/b25-22+;;;;;;;;;;.
What are the key properties of CID 161434602?
CID 161434602 has a molecular weight of 2605.96 g/mol, XLogP of 22.63, 29 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161434602 is sourced from PubChem (CID 161434602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).