CID 158677513

C146H119B24F22O43S5-5 — CID 158677513

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1
InChIInChI=1S/C40H30B9F3O11S.C24H24B3F5O7S.2C24H18B3F3O7S.C18H18B3F5O4.C16H16B3F3O7S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;25-8-12-3-15(9-26)17(10-27)16(4-12)19(33)39-22-5-11-1-13(6-22)18(14(2-11)7-22)20(34)38-21(23(28,29)30)24(31,32)40(35,36)37;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-2-3-15-16(20)4-1-5-17(15)22(31)37-21(24(28,29)30)12-38(33,34)35;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-5-17(15-3-1-2-4-16(15)20)22(31)37-21(24(28,29)30)12-38(33,34)35;1-17(22,23)16(18(24,25)26)30-14(27)3-2-4-29-15(28)12-6-10(7-19)5-11(8-20)13(12)9-21;17-5-9-3-10(6-18)12(7-19)11(4-9)15(24)28-2-1-14(23)29-13(16(20,21)22)8-30(25,26)27/h1-8,34H,9-18H2,(H,57,58,59);3-4,11,13-14,18,21H,1-2,5-10H2,(H,35,36,37);2*1-8,21H,9-12H2,(H,33,34,35);5-6,16H,2-4,7-9H2,1H3;3-4,13H,1-2,5-8H2,(H,25,26,27)/p-5
InChIKeyKGZVNMLKBILQRS-UHFFFAOYSA-I
MW3399.29 g/mol
LogP13.06
Rot. Bonds66

About CID 158677513

CID 158677513 (PubChem CID 158677513) has the molecular formula C146H119B24F22O43S5-5 and a molecular weight of 3399.29 g/mol.

Molecular Properties

Compound NameCID 158677513
PubChem CID158677513
Molecular FormulaC146H119B24F22O43S5-5
Molecular Weight3399.29 g/mol
Exact Mass3401.76
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1
InChIInChI=1S/C40H30B9F3O11S.C24H24B3F5O7S.2C24H18B3F3O7S.C18H18B3F5O4.C16H16B3F3O7S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;25-8-12-3-15(9-26)17(10-27)16(4-12)19(33)39-22-5-11-1-13(6-22)18(14(2-11)7-22)20(34)38-21(23(28,29)30)24(31,32)40(35,36)37;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-2-3-15-16(20)4-1-5-17(15)22(31)37-21(24(28,29)30)12-38(33,34)35;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-5-17(15-3-1-2-4-16(15)20)22(31)37-21(24(28,29)30)12-38(33,34)35;1-17(22,23)16(18(24,25)26)30-14(27)3-2-4-29-15(28)12-6-10(7-19)5-11(8-20)13(12)9-21;17-5-9-3-10(6-18)12(7-19)11(4-9)15(24)28-2-1-14(23)29-13(16(20,21)22)8-30(25,26)27/h1-8,34H,9-18H2,(H,57,58,59);3-4,11,13-14,18,21H,1-2,5-10H2,(H,35,36,37);2*1-8,21H,9-12H2,(H,33,34,35);5-6,16H,2-4,7-9H2,1H3;3-4,13H,1-2,5-8H2,(H,25,26,27)/p-5
InChIKeyKGZVNMLKBILQRS-UHFFFAOYSA-I
XLogP13.06
TPSA654.20 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds66
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003399.29
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

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Frequently Asked Questions

What is the IUPAC name of CID 158677513?
The IUPAC name of CID 158677513 (CID 158677513) is not available.
What is the SMILES notation for CID 158677513?
The canonical SMILES for CID 158677513 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1.
What is the InChIKey of CID 158677513?
The InChIKey is KGZVNMLKBILQRS-UHFFFAOYSA-I. The full InChI is InChI=1S/C40H30B9F3O11S.C24H24B3F5O7S.2C24H18B3F3O7S.C18H18B3F5O4.C16H16B3F3O7S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;25-8-12-3-15(9-26)17(10-27)16(4-12)19(33)39-22-5-11-1-13(6-22)18(14(2-11)7-22)20(34)38-21(23(28,29)30)24(31,32)40(35,36)37;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-2-3-15-16(20)4-1-5-17(15)22(31)37-21(24(28,29)30)12-38(33,34)35;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-5-17(15-3-1-2-4-16(15)20)22(31)37-21(24(28,29)30)12-38(33,34)35;1-17(22,23)16(18(24,25)26)30-14(27)3-2-4-29-15(28)12-6-10(7-19)5-11(8-20)13(12)9-21;17-5-9-3-10(6-18)12(7-19)11(4-9)15(24)28-2-1-14(23)29-13(16(20,21)22)8-30(25,26)27/h1-8,34H,9-18H2,(H,57,58,59);3-4,11,13-14,18,21H,1-2,5-10H2,(H,35,36,37);2*1-8,21H,9-12H2,(H,33,34,35);5-6,16H,2-4,7-9H2,1H3;3-4,13H,1-2,5-8H2,(H,25,26,27)/p-5.
What are the key properties of CID 158677513?
CID 158677513 has a molecular weight of 3399.29 g/mol, XLogP of 13.06, 66 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158677513 is sourced from PubChem (CID 158677513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).