CID 163950477

C101H141B2BrCl3F2N26O6S3 — CID 163950477

IUPAC—
SMILESC.CC1(C)OB(/C=C/c2cnc(F)nc2)OC1(C)C.CCc1cccc(N)n1.CCc1nc(CS(=O)(=O)c2cnccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.CCc1nc(N)ccc1/C=C/c1cnc(F)nc1.CCc1nc(N)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.CCc1nc(N)ccc1Br.CN(C)C1CCC(N)CC1.ClSc1cnccc1Cl.O.O.[B]=NS
InChIInChI=1S/C27H33ClN6O2S.C21H30N6.C13H13FN4.C12H16BFN2O2.C8H18N2.C7H9BrN2.C7H10N2.C5H3Cl2NS.CH4.BHNS.2H2O/c1-4-25-20(7-8-22(32-25)18-37(35,36)26-17-29-14-13-24(26)28)6-5-19-15-30-27(31-16-19)33-21-9-11-23(12-10-21)34(2)3;1-4-19-16(7-12-20(22)26-19)6-5-15-13-23-21(24-14-15)25-17-8-10-18(11-9-17)27(2)3;1-2-11-10(5-6-12(15)18-11)4-3-9-7-16-13(14)17-8-9;1-11(2)12(3,4)18-13(17-11)6-5-9-7-15-10(14)16-8-9;1-10(2)8-5-3-7(9)4-6-8;1-2-6-5(8)3-4-7(9)10-6;1-2-6-4-3-5-7(8)9-6;6-4-1-2-8-3-5(4)9-7;;1-2-3;;/h5-8,13-17,21,23H,4,9-12,18H2,1-3H3,(H,30,31,33);5-7,12-14,17-18H,4,8-11H2,1-3H3,(H2,22,26)(H,23,24,25);3-8H,2H2,1H3,(H2,15,18);5-8H,1-4H3;7-8H,3-6,9H2,1-2H3;3-4H,2H2,1H3,(H2,9,10);3-5H,2H2,1H3,(H2,8,9);1-3H;1H4;3H;2*1H2/b2*6-5+;4-3+;6-5+;;;;;;;;
InChIKeyJJYKIPHQDNGZTN-QIWYKYIQSA-N
MW2157.50 g/mol
LogP19.15
Rot. Bonds24

About CID 163950477

CID 163950477 (PubChem CID 163950477) has the molecular formula C101H141B2BrCl3F2N26O6S3 and a molecular weight of 2157.50 g/mol.

Molecular Properties

Compound NameCID 163950477
PubChem CID163950477
Molecular FormulaC101H141B2BrCl3F2N26O6S3
Molecular Weight2157.50 g/mol
Exact Mass2153.91
IUPAC Name—
SMILESC.CC1(C)OB(/C=C/c2cnc(F)nc2)OC1(C)C.CCc1cccc(N)n1.CCc1nc(CS(=O)(=O)c2cnccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.CCc1nc(N)ccc1/C=C/c1cnc(F)nc1.CCc1nc(N)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.CCc1nc(N)ccc1Br.CN(C)C1CCC(N)CC1.ClSc1cnccc1Cl.O.O.[B]=NS
InChIInChI=1S/C27H33ClN6O2S.C21H30N6.C13H13FN4.C12H16BFN2O2.C8H18N2.C7H9BrN2.C7H10N2.C5H3Cl2NS.CH4.BHNS.2H2O/c1-4-25-20(7-8-22(32-25)18-37(35,36)26-17-29-14-13-24(26)28)6-5-19-15-30-27(31-16-19)33-21-9-11-23(12-10-21)34(2)3;1-4-19-16(7-12-20(22)26-19)6-5-15-13-23-21(24-14-15)25-17-8-10-18(11-9-17)27(2)3;1-2-11-10(5-6-12(15)18-11)4-3-9-7-16-13(14)17-8-9;1-11(2)12(3,4)18-13(17-11)6-5-9-7-15-10(14)16-8-9;1-10(2)8-5-3-7(9)4-6-8;1-2-6-5(8)3-4-7(9)10-6;1-2-6-4-3-5-7(8)9-6;6-4-1-2-8-3-5(4)9-7;;1-2-3;;/h5-8,13-17,21,23H,4,9-12,18H2,1-3H3,(H,30,31,33);5-7,12-14,17-18H,4,8-11H2,1-3H3,(H2,22,26)(H,23,24,25);3-8H,2H2,1H3,(H2,15,18);5-8H,1-4H3;7-8H,3-6,9H2,1-2H3;3-4H,2H2,1H3,(H2,9,10);3-5H,2H2,1H3,(H2,8,9);1-3H;1H4;3H;2*1H2/b2*6-5+;4-3+;6-5+;;;;;;;;
InChIKeyJJYKIPHQDNGZTN-QIWYKYIQSA-N
XLogP19.15
TPSA485.19 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002157.50
LogP ≤ 519.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 163950477 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 163950477?
The IUPAC name of CID 163950477 (CID 163950477) is not available.
What is the SMILES notation for CID 163950477?
The canonical SMILES for CID 163950477 is C.CC1(C)OB(/C=C/c2cnc(F)nc2)OC1(C)C.CCc1cccc(N)n1.CCc1nc(CS(=O)(=O)c2cnccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.CCc1nc(N)ccc1/C=C/c1cnc(F)nc1.CCc1nc(N)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.CCc1nc(N)ccc1Br.CN(C)C1CCC(N)CC1.ClSc1cnccc1Cl.O.O.[B]=NS.
What is the InChIKey of CID 163950477?
The InChIKey is JJYKIPHQDNGZTN-QIWYKYIQSA-N. The full InChI is InChI=1S/C27H33ClN6O2S.C21H30N6.C13H13FN4.C12H16BFN2O2.C8H18N2.C7H9BrN2.C7H10N2.C5H3Cl2NS.CH4.BHNS.2H2O/c1-4-25-20(7-8-22(32-25)18-37(35,36)26-17-29-14-13-24(26)28)6-5-19-15-30-27(31-16-19)33-21-9-11-23(12-10-21)34(2)3;1-4-19-16(7-12-20(22)26-19)6-5-15-13-23-21(24-14-15)25-17-8-10-18(11-9-17)27(2)3;1-2-11-10(5-6-12(15)18-11)4-3-9-7-16-13(14)17-8-9;1-11(2)12(3,4)18-13(17-11)6-5-9-7-15-10(14)16-8-9;1-10(2)8-5-3-7(9)4-6-8;1-2-6-5(8)3-4-7(9)10-6;1-2-6-4-3-5-7(8)9-6;6-4-1-2-8-3-5(4)9-7;;1-2-3;;/h5-8,13-17,21,23H,4,9-12,18H2,1-3H3,(H,30,31,33);5-7,12-14,17-18H,4,8-11H2,1-3H3,(H2,22,26)(H,23,24,25);3-8H,2H2,1H3,(H2,15,18);5-8H,1-4H3;7-8H,3-6,9H2,1-2H3;3-4H,2H2,1H3,(H2,9,10);3-5H,2H2,1H3,(H2,8,9);1-3H;1H4;3H;2*1H2/b2*6-5+;4-3+;6-5+;;;;;;;;.
What are the key properties of CID 163950477?
CID 163950477 has a molecular weight of 2157.50 g/mol, XLogP of 19.15, 24 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163950477 is sourced from PubChem (CID 163950477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).