CID 165084746

C214H285B2Br2F6N37NaO21S10 — CID 165084746

IUPAC—
SMILESCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.CC1CCC=C(c2ccc3sc(C4CCN(C)CC4)nc3c2)N1C(=O)OC(C)(C)C.CC1CCCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)=N1.CC1CCCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N1.CCc1cc(NC(=O)C(=O)N2C(C)CCCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2[C@@H](C)CCC[C@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2[C@@H](c3ccc4sc(C5CCN(C)CC5)nc4c3)CCC[C@@H]2C)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(C(=O)O)CC1.CN1CCC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(c2nc3cc(Br)ccc3s2)CC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/3C28H36N6O2S.C24H33N3O2S.C19H27BN2O2S.C19H27N3S.C19H25N3S.C13H15BrN2S.C12H18F3NO5S.C9H11N3O3.C7H13NO2.C6H6BrNS.C2HF3O.B.Na.H/c3*1-4-18-14-21(16-30-25(18)29)31-26(35)28(36)34-17(2)6-5-7-23(34)20-8-9-24-22(15-20)32-27(37-24)19-10-12-33(3)13-11-19;1-16-7-6-8-20(27(16)23(28)29-24(2,3)4)18-9-10-21-19(15-18)25-22(30-21)17-11-13-26(5)14-12-17;1-18(2)19(3,4)24-20(23-18)14-6-7-16-15(12-14)21-17(25-16)13-8-10-22(5)11-9-13;2*1-13-4-3-5-16(20-13)15-6-7-18-17(12-15)21-19(23-18)14-8-10-22(2)11-9-14;1-16-6-4-9(5-7-16)13-15-11-8-10(14)2-3-12(11)17-13;1-8-6-5-7-9(21-22(18,19)12(13,14)15)16(8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-8-4-2-6(3-5-8)7(9)10;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h3*8-9,14-17,19,23H,4-7,10-13H2,1-3H3,(H2,29,30)(H,31,35);8-10,15-17H,6-7,11-14H2,1-5H3;6-7,12-13H,8-11H2,1-5H3;6-7,12-14,16,20H,3-5,8-11H2,1-2H3;6-7,12-14H,3-5,8-11H2,1-2H3;2-3,8-9H,4-7H2,1H3;7-8H,5-6H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);6H,2-5H2,1H3,(H,9,10);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,23+;17-,23-;;;;;;;;;;;;;;/m00............../s1
InChIKeyHPHZFQVAUAYMAE-SGOOXPCKSA-N
MW4350.95 g/mol
LogP39.67
Rot. Bonds26

About CID 165084746

CID 165084746 (PubChem CID 165084746) has the molecular formula C214H285B2Br2F6N37NaO21S10 and a molecular weight of 4350.95 g/mol.

Molecular Properties

Compound NameCID 165084746
PubChem CID165084746
Molecular FormulaC214H285B2Br2F6N37NaO21S10
Molecular Weight4350.95 g/mol
Exact Mass4345.79
IUPAC Name—
SMILESCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.CC1CCC=C(c2ccc3sc(C4CCN(C)CC4)nc3c2)N1C(=O)OC(C)(C)C.CC1CCCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)=N1.CC1CCCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N1.CCc1cc(NC(=O)C(=O)N2C(C)CCCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2[C@@H](C)CCC[C@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2[C@@H](c3ccc4sc(C5CCN(C)CC5)nc4c3)CCC[C@@H]2C)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(C(=O)O)CC1.CN1CCC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(c2nc3cc(Br)ccc3s2)CC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/3C28H36N6O2S.C24H33N3O2S.C19H27BN2O2S.C19H27N3S.C19H25N3S.C13H15BrN2S.C12H18F3NO5S.C9H11N3O3.C7H13NO2.C6H6BrNS.C2HF3O.B.Na.H/c3*1-4-18-14-21(16-30-25(18)29)31-26(35)28(36)34-17(2)6-5-7-23(34)20-8-9-24-22(15-20)32-27(37-24)19-10-12-33(3)13-11-19;1-16-7-6-8-20(27(16)23(28)29-24(2,3)4)18-9-10-21-19(15-18)25-22(30-21)17-11-13-26(5)14-12-17;1-18(2)19(3,4)24-20(23-18)14-6-7-16-15(12-14)21-17(25-16)13-8-10-22(5)11-9-13;2*1-13-4-3-5-16(20-13)15-6-7-18-17(12-15)21-19(23-18)14-8-10-22(2)11-9-14;1-16-6-4-9(5-7-16)13-15-11-8-10(14)2-3-12(11)17-13;1-8-6-5-7-9(21-22(18,19)12(13,14)15)16(8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-8-4-2-6(3-5-8)7(9)10;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h3*8-9,14-17,19,23H,4-7,10-13H2,1-3H3,(H2,29,30)(H,31,35);8-10,15-17H,6-7,11-14H2,1-5H3;6-7,12-13H,8-11H2,1-5H3;6-7,12-14,16,20H,3-5,8-11H2,1-2H3;6-7,12-14H,3-5,8-11H2,1-2H3;2-3,8-9H,4-7H2,1H3;7-8H,5-6H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);6H,2-5H2,1H3,(H,9,10);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,23+;17-,23-;;;;;;;;;;;;;;/m00............../s1
InChIKeyHPHZFQVAUAYMAE-SGOOXPCKSA-N
XLogP39.67
TPSA728.24 Ų
H-Bond Donors13
H-Bond Acceptors56
Rotatable Bonds26
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004350.95
LogP ≤ 539.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1056

Analyze CID 165084746 with MolForge

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

Launch Full Analysis

Related Compounds

CID 164952843
CID 164952843
CID 164957620
CID 164957620
CID 164979525
CID 164979525
CID 164992116
CID 164992116
CID 165025783
CID 165025783
CID 165028021
CID 165028021
CID 165031053
CID 165031053
CID 165055733
CID 165055733
CID 165066630
CID 165066630
CID 165067198
CID 165067198
CID 165078754
CID 165078754
CID 167547865
CID 167547865

Frequently Asked Questions

What is the IUPAC name of CID 165084746?
The IUPAC name of CID 165084746 (CID 165084746) is not available.
What is the SMILES notation for CID 165084746?
The canonical SMILES for CID 165084746 is CC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.CC1CCC=C(c2ccc3sc(C4CCN(C)CC4)nc3c2)N1C(=O)OC(C)(C)C.CC1CCCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)=N1.CC1CCCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N1.CCc1cc(NC(=O)C(=O)N2C(C)CCCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2[C@@H](C)CCC[C@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2[C@@H](c3ccc4sc(C5CCN(C)CC5)nc4c3)CCC[C@@H]2C)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(C(=O)O)CC1.CN1CCC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(c2nc3cc(Br)ccc3s2)CC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165084746?
The InChIKey is HPHZFQVAUAYMAE-SGOOXPCKSA-N. The full InChI is InChI=1S/3C28H36N6O2S.C24H33N3O2S.C19H27BN2O2S.C19H27N3S.C19H25N3S.C13H15BrN2S.C12H18F3NO5S.C9H11N3O3.C7H13NO2.C6H6BrNS.C2HF3O.B.Na.H/c3*1-4-18-14-21(16-30-25(18)29)31-26(35)28(36)34-17(2)6-5-7-23(34)20-8-9-24-22(15-20)32-27(37-24)19-10-12-33(3)13-11-19;1-16-7-6-8-20(27(16)23(28)29-24(2,3)4)18-9-10-21-19(15-18)25-22(30-21)17-11-13-26(5)14-12-17;1-18(2)19(3,4)24-20(23-18)14-6-7-16-15(12-14)21-17(25-16)13-8-10-22(5)11-9-13;2*1-13-4-3-5-16(20-13)15-6-7-18-17(12-15)21-19(23-18)14-8-10-22(2)11-9-14;1-16-6-4-9(5-7-16)13-15-11-8-10(14)2-3-12(11)17-13;1-8-6-5-7-9(21-22(18,19)12(13,14)15)16(8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-8-4-2-6(3-5-8)7(9)10;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h3*8-9,14-17,19,23H,4-7,10-13H2,1-3H3,(H2,29,30)(H,31,35);8-10,15-17H,6-7,11-14H2,1-5H3;6-7,12-13H,8-11H2,1-5H3;6-7,12-14,16,20H,3-5,8-11H2,1-2H3;6-7,12-14H,3-5,8-11H2,1-2H3;2-3,8-9H,4-7H2,1H3;7-8H,5-6H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);6H,2-5H2,1H3,(H,9,10);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,23+;17-,23-;;;;;;;;;;;;;;/m00............../s1.
What are the key properties of CID 165084746?
CID 165084746 has a molecular weight of 4350.95 g/mol, XLogP of 39.67, 26 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165084746 is sourced from PubChem (CID 165084746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).