CID 159596317

C205H166B2Cl6F30I2MnN28Na2O24S — CID 159596317

IUPAC—
SMILESC#Cc1cnc2cccnn12.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(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)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.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H4F3NO3.C8H6F3NO.C8H5N3.C5H12N2.2B.Cl2OS.2ClH.Mn.2Na.2O.2H/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(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;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;;;1-4(2)3;;;;;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,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,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-4H;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;;;;2*1H;;;;;;;/q;;;;;;;;;;;;;;;;;;;2*+1;;;2*-1
InChIKeyCQXCXDGJGSPMLX-UHFFFAOYSA-N
MW4596.83 g/mol
LogP36.08
Rot. Bonds34

About CID 159596317

CID 159596317 (PubChem CID 159596317) has the molecular formula C205H166B2Cl6F30I2MnN28Na2O24S and a molecular weight of 4596.83 g/mol.

Molecular Properties

Compound NameCID 159596317
PubChem CID159596317
Molecular FormulaC205H166B2Cl6F30I2MnN28Na2O24S
Molecular Weight4596.83 g/mol
Exact Mass4591.75
IUPAC Name—
SMILESC#Cc1cnc2cccnn12.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(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)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.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H4F3NO3.C8H6F3NO.C8H5N3.C5H12N2.2B.Cl2OS.2ClH.Mn.2Na.2O.2H/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(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;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;;;1-4(2)3;;;;;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,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,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-4H;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;;;;2*1H;;;;;;;/q;;;;;;;;;;;;;;;;;;;2*+1;;;2*-1
InChIKeyCQXCXDGJGSPMLX-UHFFFAOYSA-N
XLogP36.08
TPSA681.55 Ų
H-Bond Donors5
H-Bond Acceptors48
Rotatable Bonds34
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004596.83
LogP ≤ 536.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1048

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Frequently Asked Questions

What is the IUPAC name of CID 159596317?
The IUPAC name of CID 159596317 (CID 159596317) is not available.
What is the SMILES notation for CID 159596317?
The canonical SMILES for CID 159596317 is C#Cc1cnc2cccnn12.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(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)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.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 159596317?
The InChIKey is CQXCXDGJGSPMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H4F3NO3.C8H6F3NO.C8H5N3.C5H12N2.2B.Cl2OS.2ClH.Mn.2Na.2O.2H/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(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;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;;;1-4(2)3;;;;;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,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,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-4H;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;;;;2*1H;;;;;;;/q;;;;;;;;;;;;;;;;;;;2*+1;;;2*-1.
What are the key properties of CID 159596317?
CID 159596317 has a molecular weight of 4596.83 g/mol, XLogP of 36.08, 34 rotatable bonds, 5 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159596317 is sourced from PubChem (CID 159596317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).