CID 158465210

C181H154BBr7LiN10Na4O46 — CID 158465210

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)[O-].CC(=O)c1ccncc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(=O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cnccc3C(=O)C12O.COC(=O)C1[C@@H](O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(Br)cc3)Oc3cnccc3[C@@]1(O)C2=O.C[O-].O=C(/C=C/c1ccc(Br)cc1)c1ccncc1O.O=Cc1ccc(Br)cc1.O=c1c(O)c(-c2ccc(Br)cc2)oc2cnccc12.OO.[B].[Li+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
InChIInChI=1S/C26H23N3O4.C24H20BrNO5.3C24H18BrNO5.C14H8BrNO3.C14H10BrNO2.C10H10O2.C7H5BrO.C7H7NO2.C4H6O4.C2H4O2.CH3O.B.Li.4Na.H2O2.3H2O/c1-29(2)24(31)21-22(17-6-4-3-5-7-17)26(18-10-8-16(14-27)9-11-18)25(32,23(21)30)19-12-13-28-15-20(19)33-26;2*1-30-22(28)19-20(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(29,21(19)27)17-11-12-26-13-18(17)31-24;1-30-21(27)20-19(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)22(28)23(20,29)17-11-12-26-13-18(17)31-24;1-30-22(28)20-19(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(20,29)21(27)17-11-12-26-13-18(17)31-24;15-9-3-1-8(2-4-9)14-13(18)12(17)10-5-6-16-7-11(10)19-14;15-11-4-1-10(2-5-11)3-6-13(17)12-7-8-16-9-14(12)18;1-12-10(11)8-7-9-5-3-2-4-6-9;8-7-3-1-6(5-9)2-4-7;1-5(9)6-2-3-8-4-7(6)10;1-3(5)7-8-4(2)6;1-2(3)4;1-2;;;;;;;1-2;;;/h3-13,15,21-23,30,32H,1-2H3;2-13,19-21,27,29H,1H3;3*2-13,19-20,29H,1H3;1-7,18H;1-9,18H;2-8H,1H3;1-5H;2-4,10H,1H3;1-2H3;1H3,(H,3,4);1H3;;;;;;;1-2H;3*1H2/q;;;;;;;;;;;;-1;;5*+1;;;;/p-4/b;;;;;;6-3+;8-7+;;;;;;;;;;;;;;;/t21-,22-,23-,25+,26+;19?,20-,21-,23+,24+;19?,20-,23+,24+;19-,20+,23+,24-;;;;;;;;;;;;;;;;;;;/m1111.................../s1
InChIKeyOQJDPOSGPFTDCY-BTZLATDISA-J
MW3874.29 g/mol
LogP9.92
Rot. Bonds23

About CID 158465210

CID 158465210 (PubChem CID 158465210) has the molecular formula C181H154BBr7LiN10Na4O46 and a molecular weight of 3874.29 g/mol.

Molecular Properties

Compound NameCID 158465210
PubChem CID158465210
Molecular FormulaC181H154BBr7LiN10Na4O46
Molecular Weight3874.29 g/mol
Exact Mass3865.41
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)[O-].CC(=O)c1ccncc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(=O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cnccc3C(=O)C12O.COC(=O)C1[C@@H](O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(Br)cc3)Oc3cnccc3[C@@]1(O)C2=O.C[O-].O=C(/C=C/c1ccc(Br)cc1)c1ccncc1O.O=Cc1ccc(Br)cc1.O=c1c(O)c(-c2ccc(Br)cc2)oc2cnccc12.OO.[B].[Li+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
InChIInChI=1S/C26H23N3O4.C24H20BrNO5.3C24H18BrNO5.C14H8BrNO3.C14H10BrNO2.C10H10O2.C7H5BrO.C7H7NO2.C4H6O4.C2H4O2.CH3O.B.Li.4Na.H2O2.3H2O/c1-29(2)24(31)21-22(17-6-4-3-5-7-17)26(18-10-8-16(14-27)9-11-18)25(32,23(21)30)19-12-13-28-15-20(19)33-26;2*1-30-22(28)19-20(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(29,21(19)27)17-11-12-26-13-18(17)31-24;1-30-21(27)20-19(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)22(28)23(20,29)17-11-12-26-13-18(17)31-24;1-30-22(28)20-19(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(20,29)21(27)17-11-12-26-13-18(17)31-24;15-9-3-1-8(2-4-9)14-13(18)12(17)10-5-6-16-7-11(10)19-14;15-11-4-1-10(2-5-11)3-6-13(17)12-7-8-16-9-14(12)18;1-12-10(11)8-7-9-5-3-2-4-6-9;8-7-3-1-6(5-9)2-4-7;1-5(9)6-2-3-8-4-7(6)10;1-3(5)7-8-4(2)6;1-2(3)4;1-2;;;;;;;1-2;;;/h3-13,15,21-23,30,32H,1-2H3;2-13,19-21,27,29H,1H3;3*2-13,19-20,29H,1H3;1-7,18H;1-9,18H;2-8H,1H3;1-5H;2-4,10H,1H3;1-2H3;1H3,(H,3,4);1H3;;;;;;;1-2H;3*1H2/q;;;;;;;;;;;;-1;;5*+1;;;;/p-4/b;;;;;;6-3+;8-7+;;;;;;;;;;;;;;;/t21-,22-,23-,25+,26+;19?,20-,21-,23+,24+;19?,20-,23+,24+;19-,20+,23+,24-;;;;;;;;;;;;;;;;;;;/m1111.................../s1
InChIKeyOQJDPOSGPFTDCY-BTZLATDISA-J
XLogP9.92
TPSA906.05 Ų
H-Bond Donors12
H-Bond Acceptors55
Rotatable Bonds23
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003874.29
LogP ≤ 59.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1055

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Frequently Asked Questions

What is the IUPAC name of CID 158465210?
The IUPAC name of CID 158465210 (CID 158465210) is not available.
What is the SMILES notation for CID 158465210?
The canonical SMILES for CID 158465210 is CC(=O)OOC(C)=O.CC(=O)[O-].CC(=O)c1ccncc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(=O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cnccc3C(=O)C12O.COC(=O)C1[C@@H](O)[C@@]2(O)c3ccncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(Br)cc3)Oc3cnccc3[C@@]1(O)C2=O.C[O-].O=C(/C=C/c1ccc(Br)cc1)c1ccncc1O.O=Cc1ccc(Br)cc1.O=c1c(O)c(-c2ccc(Br)cc2)oc2cnccc12.OO.[B].[Li+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].
What is the InChIKey of CID 158465210?
The InChIKey is OQJDPOSGPFTDCY-BTZLATDISA-J. The full InChI is InChI=1S/C26H23N3O4.C24H20BrNO5.3C24H18BrNO5.C14H8BrNO3.C14H10BrNO2.C10H10O2.C7H5BrO.C7H7NO2.C4H6O4.C2H4O2.CH3O.B.Li.4Na.H2O2.3H2O/c1-29(2)24(31)21-22(17-6-4-3-5-7-17)26(18-10-8-16(14-27)9-11-18)25(32,23(21)30)19-12-13-28-15-20(19)33-26;2*1-30-22(28)19-20(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(29,21(19)27)17-11-12-26-13-18(17)31-24;1-30-21(27)20-19(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)22(28)23(20,29)17-11-12-26-13-18(17)31-24;1-30-22(28)20-19(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(20,29)21(27)17-11-12-26-13-18(17)31-24;15-9-3-1-8(2-4-9)14-13(18)12(17)10-5-6-16-7-11(10)19-14;15-11-4-1-10(2-5-11)3-6-13(17)12-7-8-16-9-14(12)18;1-12-10(11)8-7-9-5-3-2-4-6-9;8-7-3-1-6(5-9)2-4-7;1-5(9)6-2-3-8-4-7(6)10;1-3(5)7-8-4(2)6;1-2(3)4;1-2;;;;;;;1-2;;;/h3-13,15,21-23,30,32H,1-2H3;2-13,19-21,27,29H,1H3;3*2-13,19-20,29H,1H3;1-7,18H;1-9,18H;2-8H,1H3;1-5H;2-4,10H,1H3;1-2H3;1H3,(H,3,4);1H3;;;;;;;1-2H;3*1H2/q;;;;;;;;;;;;-1;;5*+1;;;;/p-4/b;;;;;;6-3+;8-7+;;;;;;;;;;;;;;;/t21-,22-,23-,25+,26+;19?,20-,21-,23+,24+;19?,20-,23+,24+;19-,20+,23+,24-;;;;;;;;;;;;;;;;;;;/m1111.................../s1.
What are the key properties of CID 158465210?
CID 158465210 has a molecular weight of 3874.29 g/mol, XLogP of 9.92, 23 rotatable bonds, 12 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158465210 is sourced from PubChem (CID 158465210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).