CID 169429200

C269H135BBrF10IN15O16S5U — CID 169429200

IUPAC—
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CI.COc1ccc(Br)cn1.COc1ccc(C2=C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.COc1ccc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O.Cn1cc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O.O.O=C1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.[2H][B]C.[U]
InChIInChI=1S/C39H4.C38H2.C37H4.C29H4.2C26H23F2N3O3S.C26H21F2N3O3S.C20H16F2N2O3S.C19H19F2N3O2S.C6H6BrNO.CH4B.CH3I.CH4.H2O.U/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-31-13-17(7-10-23(31)32)22-11-18-14-35-25(29-24(33)16-5-3-2-4-6-16)30-26(18,15-34-22)20-9-8-19(27)12-21(20)28;2*1-33-23-10-7-17(13-29-23)22-11-18-14-35-25(30-24(32)16-5-3-2-4-6-16)31-26(18,15-34-22)20-9-8-19(27)12-21(20)28;21-14-6-7-15(16(22)9-14)20-11-27-17(25)8-13(20)10-28-19(24-20)23-18(26)12-4-2-1-3-5-12;1-24-8-11(2-5-17(24)25)16-6-12-9-27-18(22)23-19(12,10-26-16)14-4-3-13(20)7-15(14)21;1-9-6-3-2-5(7)4-8-6;2*1-2;;;/h1H,2H3;1-2H;1H,2H3;1H,2H3;2-10,12-13,18,22H,11,14-15H2,1H3,(H,29,30,33);2-10,12-13,18,22H,11,14-15H2,1H3,(H,30,31,32);2-13,18H,14-15H2,1H3,(H,30,31,32);1-7,9,13H,8,10-11H2,(H,23,24,26);2-5,7-8,12,16H,6,9-10H2,1H3,(H2,22,23);2-4H,1H3;2H,1H3;1H3;1H4;1H2;/t;;;;2*18-,22+,26-;18-,26-;13-,20-;12-,16+,19-;;;;;;/m....00000....../s1/i;;;;;;;;;;2D;;;;
InChIKeyXAIAMPFAENDNPE-YKLROYLVSA-N
MW4640.10 g/mol
LogP24.82
Rot. Bonds16

About CID 169429200

CID 169429200 (PubChem CID 169429200) has the molecular formula C269H135BBrF10IN15O16S5U and a molecular weight of 4640.10 g/mol.

Molecular Properties

Compound NameCID 169429200
PubChem CID169429200
Molecular FormulaC269H135BBrF10IN15O16S5U
Molecular Weight4640.10 g/mol
Exact Mass4635.75
IUPAC Name—
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CI.COc1ccc(Br)cn1.COc1ccc(C2=C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.COc1ccc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O.Cn1cc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O.O.O=C1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.[2H][B]C.[U]
InChIInChI=1S/C39H4.C38H2.C37H4.C29H4.2C26H23F2N3O3S.C26H21F2N3O3S.C20H16F2N2O3S.C19H19F2N3O2S.C6H6BrNO.CH4B.CH3I.CH4.H2O.U/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-31-13-17(7-10-23(31)32)22-11-18-14-35-25(29-24(33)16-5-3-2-4-6-16)30-26(18,15-34-22)20-9-8-19(27)12-21(20)28;2*1-33-23-10-7-17(13-29-23)22-11-18-14-35-25(30-24(32)16-5-3-2-4-6-16)31-26(18,15-34-22)20-9-8-19(27)12-21(20)28;21-14-6-7-15(16(22)9-14)20-11-27-17(25)8-13(20)10-28-19(24-20)23-18(26)12-4-2-1-3-5-12;1-24-8-11(2-5-17(24)25)16-6-12-9-27-18(22)23-19(12,10-26-16)14-4-3-13(20)7-15(14)21;1-9-6-3-2-5(7)4-8-6;2*1-2;;;/h1H,2H3;1-2H;1H,2H3;1H,2H3;2-10,12-13,18,22H,11,14-15H2,1H3,(H,29,30,33);2-10,12-13,18,22H,11,14-15H2,1H3,(H,30,31,32);2-13,18H,14-15H2,1H3,(H,30,31,32);1-7,9,13H,8,10-11H2,(H,23,24,26);2-5,7-8,12,16H,6,9-10H2,1H3,(H2,22,23);2-4H,1H3;2H,1H3;1H3;1H4;1H2;/t;;;;2*18-,22+,26-;18-,26-;13-,20-;12-,16+,19-;;;;;;/m....00000....../s1/i;;;;;;;;;;2D;;;;
InChIKeyXAIAMPFAENDNPE-YKLROYLVSA-N
XLogP24.82
TPSA409.30 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms319
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004640.10
LogP ≤ 524.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze CID 169429200 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 169429200?
The IUPAC name of CID 169429200 (CID 169429200) is not available.
What is the SMILES notation for CID 169429200?
The canonical SMILES for CID 169429200 is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CI.COc1ccc(Br)cn1.COc1ccc(C2=C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.COc1ccc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O.Cn1cc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O.O.O=C1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.[2H][B]C.[U].
What is the InChIKey of CID 169429200?
The InChIKey is XAIAMPFAENDNPE-YKLROYLVSA-N. The full InChI is InChI=1S/C39H4.C38H2.C37H4.C29H4.2C26H23F2N3O3S.C26H21F2N3O3S.C20H16F2N2O3S.C19H19F2N3O2S.C6H6BrNO.CH4B.CH3I.CH4.H2O.U/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-31-13-17(7-10-23(31)32)22-11-18-14-35-25(29-24(33)16-5-3-2-4-6-16)30-26(18,15-34-22)20-9-8-19(27)12-21(20)28;2*1-33-23-10-7-17(13-29-23)22-11-18-14-35-25(30-24(32)16-5-3-2-4-6-16)31-26(18,15-34-22)20-9-8-19(27)12-21(20)28;21-14-6-7-15(16(22)9-14)20-11-27-17(25)8-13(20)10-28-19(24-20)23-18(26)12-4-2-1-3-5-12;1-24-8-11(2-5-17(24)25)16-6-12-9-27-18(22)23-19(12,10-26-16)14-4-3-13(20)7-15(14)21;1-9-6-3-2-5(7)4-8-6;2*1-2;;;/h1H,2H3;1-2H;1H,2H3;1H,2H3;2-10,12-13,18,22H,11,14-15H2,1H3,(H,29,30,33);2-10,12-13,18,22H,11,14-15H2,1H3,(H,30,31,32);2-13,18H,14-15H2,1H3,(H,30,31,32);1-7,9,13H,8,10-11H2,(H,23,24,26);2-5,7-8,12,16H,6,9-10H2,1H3,(H2,22,23);2-4H,1H3;2H,1H3;1H3;1H4;1H2;/t;;;;2*18-,22+,26-;18-,26-;13-,20-;12-,16+,19-;;;;;;/m....00000....../s1/i;;;;;;;;;;2D;;;;.
What are the key properties of CID 169429200?
CID 169429200 has a molecular weight of 4640.10 g/mol, XLogP of 24.82, 16 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169429200 is sourced from PubChem (CID 169429200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).