CID 158380102

C273H189B2Br2Cl7Cs2F3N19O36U — CID 158380102

IUPAC—
SMILESC.C#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(CCl)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(O)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(Oc4ncc(C)cc4Cl)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(Br)n(C)c2=O)cc1OC.COc1ccccc1.Cc1c(Br)n(C)c(=O)[nH]c1=O.Cc1cc(O)ccc1B(O)O.Cc1cnc(Cl)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.O=C(O)C(F)(F)F.O=CO[O-].[2H][B].[Cs+].[Cs+].[H-].[U]
InChIInChI=1S/C29H4.C28H28ClN3O5.C28H6.C27H4.C26H2.C22H24N2O5.3C19H18ClN3O3.C15H17BrN2O4.C9H11ClO2.C7H9BO3.C7H8O.C6H7BrN2O2.C6H5Cl2N.C2HF3O2.C2H2.CH2O3.CH4.BH.2Cs.U.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16-11-22(29)26(30-14-16)37-20-8-9-21(17(2)12-20)25-18(3)27(33)32(28(34)31(25)4)15-19-7-10-23(35-5)24(13-19)36-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-10-16(25)7-8-17(13)20-14(2)21(26)24(22(27)23(20)3)12-15-6-9-18(28-4)19(11-15)29-5;3*1-10-7-15(20)18(21-9-10)26-13-5-6-14(11(2)8-13)16-12(3)17(24)22-19(25)23(16)4;1-9-13(16)17(2)15(20)18(14(9)19)8-10-5-6-11(21-3)12(7-10)22-4;1-11-8-4-3-7(6-10)5-9(8)12-2;1-5-4-6(9)2-3-7(5)8(10)11;1-8-7-5-3-2-4-6-7;1-3-4(7)9(2)6(11)8-5(3)10;1-4-2-5(7)6(8)9-3-4;3-2(4,5)1(6)7;1-2;2-1-4-3;;;;;;/h1H,2H3;7-14H,15H2,1-6H3;1-2H3;1H,2H3;1-2H;6-11,25H,12H2,1-5H3;3*5-9H,1-4H3,(H,22,24,25);5-7H,8H2,1-4H3;3-5H,6H2,1-2H3;2-4,9-11H,1H3;2-6H,1H3;1-2H3,(H,8,10,11);2-3H,1H3;(H,6,7);1-2H;1,3H;1H4;1H;;;;/q;;;;;;;;;;;;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;;;;;;;;;;;;;1D;;;;
InChIKeyVHABNGKRGRCSEU-QPPLIZMRSA-M
MW5303.05 g/mol
LogP22.36
Rot. Bonds31

About CID 158380102

CID 158380102 (PubChem CID 158380102) has the molecular formula C273H189B2Br2Cl7Cs2F3N19O36U and a molecular weight of 5303.05 g/mol.

Molecular Properties

Compound NameCID 158380102
PubChem CID158380102
Molecular FormulaC273H189B2Br2Cl7Cs2F3N19O36U
Molecular Weight5303.05 g/mol
Exact Mass5294.85
IUPAC Name—
SMILESC.C#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(CCl)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(O)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(Oc4ncc(C)cc4Cl)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(Br)n(C)c2=O)cc1OC.COc1ccccc1.Cc1c(Br)n(C)c(=O)[nH]c1=O.Cc1cc(O)ccc1B(O)O.Cc1cnc(Cl)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.O=C(O)C(F)(F)F.O=CO[O-].[2H][B].[Cs+].[Cs+].[H-].[U]
InChIInChI=1S/C29H4.C28H28ClN3O5.C28H6.C27H4.C26H2.C22H24N2O5.3C19H18ClN3O3.C15H17BrN2O4.C9H11ClO2.C7H9BO3.C7H8O.C6H7BrN2O2.C6H5Cl2N.C2HF3O2.C2H2.CH2O3.CH4.BH.2Cs.U.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16-11-22(29)26(30-14-16)37-20-8-9-21(17(2)12-20)25-18(3)27(33)32(28(34)31(25)4)15-19-7-10-23(35-5)24(13-19)36-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-10-16(25)7-8-17(13)20-14(2)21(26)24(22(27)23(20)3)12-15-6-9-18(28-4)19(11-15)29-5;3*1-10-7-15(20)18(21-9-10)26-13-5-6-14(11(2)8-13)16-12(3)17(24)22-19(25)23(16)4;1-9-13(16)17(2)15(20)18(14(9)19)8-10-5-6-11(21-3)12(7-10)22-4;1-11-8-4-3-7(6-10)5-9(8)12-2;1-5-4-6(9)2-3-7(5)8(10)11;1-8-7-5-3-2-4-6-7;1-3-4(7)9(2)6(11)8-5(3)10;1-4-2-5(7)6(8)9-3-4;3-2(4,5)1(6)7;1-2;2-1-4-3;;;;;;/h1H,2H3;7-14H,15H2,1-6H3;1-2H3;1H,2H3;1-2H;6-11,25H,12H2,1-5H3;3*5-9H,1-4H3,(H,22,24,25);5-7H,8H2,1-4H3;3-5H,6H2,1-2H3;2-4,9-11H,1H3;2-6H,1H3;1-2H3,(H,8,10,11);2-3H,1H3;(H,6,7);1-2H;1,3H;1H4;1H;;;;/q;;;;;;;;;;;;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;;;;;;;;;;;;;1D;;;;
InChIKeyVHABNGKRGRCSEU-QPPLIZMRSA-M
XLogP22.36
TPSA703.46 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds31
Heavy Atoms345
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005303.05
LogP ≤ 522.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 158380102?
The IUPAC name of CID 158380102 (CID 158380102) is not available.
What is the SMILES notation for CID 158380102?
The canonical SMILES for CID 158380102 is C.C#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(CCl)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(O)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(Oc4ncc(C)cc4Cl)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(Br)n(C)c2=O)cc1OC.COc1ccccc1.Cc1c(Br)n(C)c(=O)[nH]c1=O.Cc1cc(O)ccc1B(O)O.Cc1cnc(Cl)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1.O=C(O)C(F)(F)F.O=CO[O-].[2H][B].[Cs+].[Cs+].[H-].[U].
What is the InChIKey of CID 158380102?
The InChIKey is VHABNGKRGRCSEU-QPPLIZMRSA-M. The full InChI is InChI=1S/C29H4.C28H28ClN3O5.C28H6.C27H4.C26H2.C22H24N2O5.3C19H18ClN3O3.C15H17BrN2O4.C9H11ClO2.C7H9BO3.C7H8O.C6H7BrN2O2.C6H5Cl2N.C2HF3O2.C2H2.CH2O3.CH4.BH.2Cs.U.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16-11-22(29)26(30-14-16)37-20-8-9-21(17(2)12-20)25-18(3)27(33)32(28(34)31(25)4)15-19-7-10-23(35-5)24(13-19)36-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-10-16(25)7-8-17(13)20-14(2)21(26)24(22(27)23(20)3)12-15-6-9-18(28-4)19(11-15)29-5;3*1-10-7-15(20)18(21-9-10)26-13-5-6-14(11(2)8-13)16-12(3)17(24)22-19(25)23(16)4;1-9-13(16)17(2)15(20)18(14(9)19)8-10-5-6-11(21-3)12(7-10)22-4;1-11-8-4-3-7(6-10)5-9(8)12-2;1-5-4-6(9)2-3-7(5)8(10)11;1-8-7-5-3-2-4-6-7;1-3-4(7)9(2)6(11)8-5(3)10;1-4-2-5(7)6(8)9-3-4;3-2(4,5)1(6)7;1-2;2-1-4-3;;;;;;/h1H,2H3;7-14H,15H2,1-6H3;1-2H3;1H,2H3;1-2H;6-11,25H,12H2,1-5H3;3*5-9H,1-4H3,(H,22,24,25);5-7H,8H2,1-4H3;3-5H,6H2,1-2H3;2-4,9-11H,1H3;2-6H,1H3;1-2H3,(H,8,10,11);2-3H,1H3;(H,6,7);1-2H;1,3H;1H4;1H;;;;/q;;;;;;;;;;;;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;;;;;;;;;;;;;1D;;;;.
What are the key properties of CID 158380102?
CID 158380102 has a molecular weight of 5303.05 g/mol, XLogP of 22.36, 31 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158380102 is sourced from PubChem (CID 158380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).