CID 158526554

C166H134B2BrCl4F30I2MnN22Na2O28S2+ — CID 158526554

IUPAC—
SMILESC.C.C#C[n+]1cnc2cccnn21.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.Nc1ccc(C=O)c(C(F)(F)F)c1.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B]=NS.[H-].[Na+].[Na+]
InChIInChI=1S/C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C10H8F3NO4.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO3.C8H4F3NO3.C8H6F3NO2.C8H6F3NO.C7H5N4.C5H12N2.C2H4O2.2CH4.BHNS.B.Cl2OS.Mn.2Na.2O.H/c1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-10-6-8-7-4-3-5-9-11(7)10;1-7-4-2-6-3-5-7;1-2(3)4;;;1-2-3;;1-4(2)3;;;;;;/h2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,5H2,1H3;1-3H,4H2;2-4H,1H3;1-3,13H,4H2;1-4H;2-4H,1H3;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);2*1H4;3H;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;2*+1;;;-1/p-1
InChIKeyRZCMEPMQUGESGY-UHFFFAOYSA-M
MW4117.16 g/mol
LogP31.99
Rot. Bonds28

About CID 158526554

CID 158526554 (PubChem CID 158526554) has the molecular formula C166H134B2BrCl4F30I2MnN22Na2O28S2+ and a molecular weight of 4117.16 g/mol.

Molecular Properties

Compound NameCID 158526554
PubChem CID158526554
Molecular FormulaC166H134B2BrCl4F30I2MnN22Na2O28S2+
Molecular Weight4117.16 g/mol
Exact Mass4112.41
IUPAC Name—
SMILESC.C.C#C[n+]1cnc2cccnn21.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.Nc1ccc(C=O)c(C(F)(F)F)c1.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B]=NS.[H-].[Na+].[Na+]
InChIInChI=1S/C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C10H8F3NO4.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO3.C8H4F3NO3.C8H6F3NO2.C8H6F3NO.C7H5N4.C5H12N2.C2H4O2.2CH4.BHNS.B.Cl2OS.Mn.2Na.2O.H/c1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-10-6-8-7-4-3-5-9-11(7)10;1-7-4-2-6-3-5-7;1-2(3)4;;;1-2-3;;1-4(2)3;;;;;;/h2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,5H2,1H3;1-3H,4H2;2-4H,1H3;1-3,13H,4H2;1-4H;2-4H,1H3;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);2*1H4;3H;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;2*+1;;;-1/p-1
InChIKeyRZCMEPMQUGESGY-UHFFFAOYSA-M
XLogP31.99
TPSA705.72 Ų
H-Bond Donors5
H-Bond Acceptors45
Rotatable Bonds28
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004117.16
LogP ≤ 531.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1045

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Frequently Asked Questions

What is the IUPAC name of CID 158526554?
The IUPAC name of CID 158526554 (CID 158526554) is not available.
What is the SMILES notation for CID 158526554?
The canonical SMILES for CID 158526554 is C.C.C#C[n+]1cnc2cccnn21.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.Nc1ccc(C=O)c(C(F)(F)F)c1.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B]=NS.[H-].[Na+].[Na+].
What is the InChIKey of CID 158526554?
The InChIKey is RZCMEPMQUGESGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C10H8F3NO4.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO3.C8H4F3NO3.C8H6F3NO2.C8H6F3NO.C7H5N4.C5H12N2.C2H4O2.2CH4.BHNS.B.Cl2OS.Mn.2Na.2O.H/c1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-10-6-8-7-4-3-5-9-11(7)10;1-7-4-2-6-3-5-7;1-2(3)4;;;1-2-3;;1-4(2)3;;;;;;/h2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,5H2,1H3;1-3H,4H2;2-4H,1H3;1-3,13H,4H2;1-4H;2-4H,1H3;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);2*1H4;3H;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 158526554?
CID 158526554 has a molecular weight of 4117.16 g/mol, XLogP of 31.99, 28 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158526554 is sourced from PubChem (CID 158526554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).