CID 159482624

C293H309B52F9N17O40S3 — CID 159482624

IUPAC—
SMILESC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)c1ccccc1O.CC1CC(=O)CCN1C(=O)OC(C)(C)C.CC1CC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CCN1C(=O)OC(C)(C)C.CC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.FF.O=S(=O)(N(SOOF)c1ccccc1)C(F)(F)F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C51H4.3C30H38N2O4.3C25H30N2O2.C20H24F3NO6S.C19H25NO4.C11H16BNO3.C11H19NO3.C8H8O2.C7H5F4NO4S2.CH4.B51.F2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-7-31(8-2)27(33)23-15-13-22(14-16-23)25-20-30(35-26-12-10-9-11-24(25)26)17-18-32(21(3)19-30)28(34)36-29(4,5)6;3*1-4-27(5-2)24(28)20-12-10-19(11-13-20)22-17-25(14-15-26-18(3)16-25)29-23-9-7-6-8-21(22)23;1-13-11-19(9-10-24(13)17(25)29-18(2,3)4)12-16(30-31(26,27)20(21,22)23)14-7-5-6-8-15(14)28-19;1-13-11-19(9-10-20(13)17(22)24-18(2,3)4)12-15(21)14-7-5-6-8-16(14)23-19;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4;1-6(9)7-4-2-3-5-8(7)10;8-7(9,10)18(13,14)12(17-16-15-11)6-4-2-1-3-5-6;;1-27-40(26)47(41(28(2)3)29(4)5)50(46(38(22)23)39(24)25)51(48(42(30(6)7)31(8)9)43(32(10)11)33(12)13)49(44(34(14)15)35(16)17)45(36(18)19)37(20)21;1-2/h1-2H2;3*9-16,20-21H,7-8,17-19H2,1-6H3;3*6-13,17-18,26H,4-5,14-16H2,1-3H3;5-8,12-13H,9-11H2,1-4H3;5-8,13H,9-12H2,1-4H3;5-8,15-16H,3-4H2,1-2H3;8H,5-7H2,1-4H3;2-5,10H,1H3;1-5H;1H4;;
InChIKeyXDAUSCXLCJMQOM-UHFFFAOYSA-N
MW5538.18 g/mol
LogP36.83
Rot. Bonds60

About CID 159482624

CID 159482624 (PubChem CID 159482624) has the molecular formula C293H309B52F9N17O40S3 and a molecular weight of 5538.18 g/mol.

Molecular Properties

Compound NameCID 159482624
PubChem CID159482624
Molecular FormulaC293H309B52F9N17O40S3
Molecular Weight5538.18 g/mol
Exact Mass5544.65
IUPAC Name—
SMILESC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)c1ccccc1O.CC1CC(=O)CCN1C(=O)OC(C)(C)C.CC1CC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CCN1C(=O)OC(C)(C)C.CC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.FF.O=S(=O)(N(SOOF)c1ccccc1)C(F)(F)F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C51H4.3C30H38N2O4.3C25H30N2O2.C20H24F3NO6S.C19H25NO4.C11H16BNO3.C11H19NO3.C8H8O2.C7H5F4NO4S2.CH4.B51.F2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-7-31(8-2)27(33)23-15-13-22(14-16-23)25-20-30(35-26-12-10-9-11-24(25)26)17-18-32(21(3)19-30)28(34)36-29(4,5)6;3*1-4-27(5-2)24(28)20-12-10-19(11-13-20)22-17-25(14-15-26-18(3)16-25)29-23-9-7-6-8-21(22)23;1-13-11-19(9-10-24(13)17(25)29-18(2,3)4)12-16(30-31(26,27)20(21,22)23)14-7-5-6-8-15(14)28-19;1-13-11-19(9-10-20(13)17(22)24-18(2,3)4)12-15(21)14-7-5-6-8-16(14)23-19;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4;1-6(9)7-4-2-3-5-8(7)10;8-7(9,10)18(13,14)12(17-16-15-11)6-4-2-1-3-5-6;;1-27-40(26)47(41(28(2)3)29(4)5)50(46(38(22)23)39(24)25)51(48(42(30(6)7)31(8)9)43(32(10)11)33(12)13)49(44(34(14)15)35(16)17)45(36(18)19)37(20)21;1-2/h1-2H2;3*9-16,20-21H,7-8,17-19H2,1-6H3;3*6-13,17-18,26H,4-5,14-16H2,1-3H3;5-8,12-13H,9-11H2,1-4H3;5-8,13H,9-12H2,1-4H3;5-8,15-16H,3-4H2,1-2H3;8H,5-7H2,1-4H3;2-5,10H,1H3;1-5H;1H4;;
InChIKeyXDAUSCXLCJMQOM-UHFFFAOYSA-N
XLogP36.83
TPSA640.45 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds60
Heavy Atoms414
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005538.18
LogP ≤ 536.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Analyze CID 159482624 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 159482624?
The IUPAC name of CID 159482624 (CID 159482624) is not available.
What is the SMILES notation for CID 159482624?
The canonical SMILES for CID 159482624 is C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)c1ccccc1O.CC1CC(=O)CCN1C(=O)OC(C)(C)C.CC1CC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CCN1C(=O)OC(C)(C)C.CC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)C(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNC(C)C3)Oc3ccccc32)cc1.FF.O=S(=O)(N(SOOF)c1ccccc1)C(F)(F)F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159482624?
The InChIKey is XDAUSCXLCJMQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H4.3C30H38N2O4.3C25H30N2O2.C20H24F3NO6S.C19H25NO4.C11H16BNO3.C11H19NO3.C8H8O2.C7H5F4NO4S2.CH4.B51.F2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-7-31(8-2)27(33)23-15-13-22(14-16-23)25-20-30(35-26-12-10-9-11-24(25)26)17-18-32(21(3)19-30)28(34)36-29(4,5)6;3*1-4-27(5-2)24(28)20-12-10-19(11-13-20)22-17-25(14-15-26-18(3)16-25)29-23-9-7-6-8-21(22)23;1-13-11-19(9-10-24(13)17(25)29-18(2,3)4)12-16(30-31(26,27)20(21,22)23)14-7-5-6-8-15(14)28-19;1-13-11-19(9-10-20(13)17(22)24-18(2,3)4)12-15(21)14-7-5-6-8-16(14)23-19;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4;1-6(9)7-4-2-3-5-8(7)10;8-7(9,10)18(13,14)12(17-16-15-11)6-4-2-1-3-5-6;;1-27-40(26)47(41(28(2)3)29(4)5)50(46(38(22)23)39(24)25)51(48(42(30(6)7)31(8)9)43(32(10)11)33(12)13)49(44(34(14)15)35(16)17)45(36(18)19)37(20)21;1-2/h1-2H2;3*9-16,20-21H,7-8,17-19H2,1-6H3;3*6-13,17-18,26H,4-5,14-16H2,1-3H3;5-8,12-13H,9-11H2,1-4H3;5-8,13H,9-12H2,1-4H3;5-8,15-16H,3-4H2,1-2H3;8H,5-7H2,1-4H3;2-5,10H,1H3;1-5H;1H4;;.
What are the key properties of CID 159482624?
CID 159482624 has a molecular weight of 5538.18 g/mol, XLogP of 36.83, 60 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159482624 is sourced from PubChem (CID 159482624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).