CID 162080437

C141H154B4Br3Cl3F15N26NaO28S2 — CID 162080437

IUPAC—

SMILESBr.CCB(O)O.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1N.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NCc1ccc(OC)cc1.COc1cc(OC(F)(F)F)ccc1B(O)O.COc1ccc(CN)cc1.COc1ccc(CNc2cnc(-c3ccc(OC(F)(F)F)cc3OC)c(OC)n2)cc1.COc1ccc(CNc2cnc(Br)c(OC)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(CNc2cncc(OC)n2)cc1.COc1ccc(CNc2nc(OC)c(-c3ccc(OC(F)(F)F)cc3OC)nc2Br)cc1.C[O-].Clc1cncc(Cl)n1.[B]=NS.[B]=NS.[Na+]

InChIInChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C4H2Cl2N2.C2H7BO2.CH3O.2BHNS.BrH.Na/c1-5-18-21(27-13-14-6-8-15(30-2)9-7-14)29-22(32-4)20(28-18)17-11-10-16(12-19(17)31-3)33-23(24,25)26;1-29-13-6-4-12(5-7-13)11-26-19-18(22)27-17(20(28-19)31-3)15-9-8-14(10-16(15)30-2)32-21(23,24)25;1-28-14-6-4-13(5-7-14)11-25-18-12-26-19(20(27-18)30-3)16-9-8-15(10-17(16)29-2)31-21(22,23)24;1-4-10-13(19)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(16,17)18;1-18-10-5-3-9(4-6-10)7-15-11-8-16-12(14)13(17-11)19-2;1-17-11-5-3-10(4-6-11)7-15-12-8-14-9-13(16-12)18-2;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-10-8-4-2-7(6-9)3-5-8;5-3-1-7-2-4(6)8-3;1-2-3(4)5;1-2;2*1-2-3;;/h6-12H,5,13H2,1-4H3,(H,27,29);4-10H,11H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,25,27);5-7H,4H2,1-3H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H,15,17);3-6,8-9H,7H2,1-2H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;2-5H,6,9H2,1H3;1-2H;4-5H,2H2,1H3;1H3;2*3H;1H;/q;;;;;;;;;;;-1;;;;+1

InChIKeyFCVSHIXDAMHLSW-UHFFFAOYSA-N

MW3422.35 g/mol

LogP25.91

Rot. Bonds50

About CID 162080437

CID 162080437 (PubChem CID 162080437) has the molecular formula C141H154B4Br3Cl3F15N26NaO28S2 and a molecular weight of 3422.35 g/mol.

Molecular Properties

Compound Name	CID 162080437
PubChem CID	162080437
Molecular Formula	C141H154B4Br3Cl3F15N26NaO28S2
Molecular Weight	3422.35 g/mol
Exact Mass	3416.75
IUPAC Name	—
SMILES	Br.CCB(O)O.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1N.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NCc1ccc(OC)cc1.COc1cc(OC(F)(F)F)ccc1B(O)O.COc1ccc(CN)cc1.COc1ccc(CNc2cnc(-c3ccc(OC(F)(F)F)cc3OC)c(OC)n2)cc1.COc1ccc(CNc2cnc(Br)c(OC)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(CNc2cncc(OC)n2)cc1.COc1ccc(CNc2nc(OC)c(-c3ccc(OC(F)(F)F)cc3OC)nc2Br)cc1.C[O-].Clc1cncc(Cl)n1.[B]=NS.[B]=NS.[Na+]
InChI	InChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C4H2Cl2N2.C2H7BO2.CH3O.2BHNS.BrH.Na/c1-5-18-21(27-13-14-6-8-15(30-2)9-7-14)29-22(32-4)20(28-18)17-11-10-16(12-19(17)31-3)33-23(24,25)26;1-29-13-6-4-12(5-7-13)11-26-19-18(22)27-17(20(28-19)31-3)15-9-8-14(10-16(15)30-2)32-21(23,24)25;1-28-14-6-4-13(5-7-14)11-25-18-12-26-19(20(27-18)30-3)16-9-8-15(10-17(16)29-2)31-21(22,23)24;1-4-10-13(19)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(16,17)18;1-18-10-5-3-9(4-6-10)7-15-11-8-16-12(14)13(17-11)19-2;1-17-11-5-3-10(4-6-11)7-15-12-8-14-9-13(16-12)18-2;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-10-8-4-2-7(6-9)3-5-8;5-3-1-7-2-4(6)8-3;1-2-3(4)5;1-2;21-2-3;;/h6-12H,5,13H2,1-4H3,(H,27,29);4-10H,11H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,25,27);5-7H,4H2,1-3H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H,15,17);3-6,8-9H,7H2,1-2H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;2-5H,6,9H2,1H3;1-2H;4-5H,2H2,1H3;1H3;23H;1H;/q;;;;;;;;;;;-1;;;;+1
InChIKey	FCVSHIXDAMHLSW-UHFFFAOYSA-N
XLogP	25.91
TPSA	671.45 Å²
H-Bond Donors	14
H-Bond Acceptors	56
Rotatable Bonds	50
Heavy Atoms	223
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3422.35
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162080437?

The IUPAC name of CID 162080437 (CID 162080437) is not available.

What is the SMILES notation for CID 162080437?

The canonical SMILES for CID 162080437 is Br.CCB(O)O.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1N.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NCc1ccc(OC)cc1.COc1cc(OC(F)(F)F)ccc1B(O)O.COc1ccc(CN)cc1.COc1ccc(CNc2cnc(-c3ccc(OC(F)(F)F)cc3OC)c(OC)n2)cc1.COc1ccc(CNc2cnc(Br)c(OC)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(CNc2cncc(OC)n2)cc1.COc1ccc(CNc2nc(OC)c(-c3ccc(OC(F)(F)F)cc3OC)nc2Br)cc1.C[O-].Clc1cncc(Cl)n1.[B]=NS.[B]=NS.[Na+].

What is the InChIKey of CID 162080437?

The InChIKey is FCVSHIXDAMHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C4H2Cl2N2.C2H7BO2.CH3O.2BHNS.BrH.Na/c1-5-18-21(27-13-14-6-8-15(30-2)9-7-14)29-22(32-4)20(28-18)17-11-10-16(12-19(17)31-3)33-23(24,25)26;1-29-13-6-4-12(5-7-13)11-26-19-18(22)27-17(20(28-19)31-3)15-9-8-14(10-16(15)30-2)32-21(23,24)25;1-28-14-6-4-13(5-7-14)11-25-18-12-26-19(20(27-18)30-3)16-9-8-15(10-17(16)29-2)31-21(22,23)24;1-4-10-13(19)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(16,17)18;1-18-10-5-3-9(4-6-10)7-15-11-8-16-12(14)13(17-11)19-2;1-17-11-5-3-10(4-6-11)7-15-12-8-14-9-13(16-12)18-2;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-10-8-4-2-7(6-9)3-5-8;5-3-1-7-2-4(6)8-3;1-2-3(4)5;1-2;2*1-2-3;;/h6-12H,5,13H2,1-4H3,(H,27,29);4-10H,11H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,25,27);5-7H,4H2,1-3H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H,15,17);3-6,8-9H,7H2,1-2H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;2-5H,6,9H2,1H3;1-2H;4-5H,2H2,1H3;1H3;2*3H;1H;/q;;;;;;;;;;;-1;;;;+1.

What are the key properties of CID 162080437?

CID 162080437 has a molecular weight of 3422.35 g/mol, XLogP of 25.91, 50 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162080437 is sourced from PubChem (CID 162080437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).