CID 161438718

C287H257B45Br3Cl2F37IO96S14-13 — CID 161438718

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(S3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C)(C)CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2c(Br)ccc(Br)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Br)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(C)(C)C)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(I)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
InChIInChI=1S/C30H30B6F2O9S.C30H24B6F2O9S.C24H24B3F3O7S.C22H26B3F3O7S.2C21H24B3F3O7S.C20H14B3Br2F3O7S.C20H15B3BrF3O7S.C20H14B3Cl2F3O7S.C20H15B3F3IO7S.C20H20B3F3O8S.C20H20B3F3O7S2.C19H20B3F3O7S/c2*1-15(30(37,38)48(42,43)44)45-27(39)18-6-19(28(40)46-25-21(11-33)2-16(9-31)3-22(25)12-34)8-20(7-18)29(41)47-26-23(13-35)4-17(10-32)5-24(26)14-36;1-23(2,3)16-4-5-17(18(8-16)22(32)36-19(24(28,29)30)12-38(33,34)35)21(31)37-20-14(10-26)6-13(9-25)7-15(20)11-27;23-9-13-7-14(10-24)19(15(8-13)11-25)35-21(30)17-6-4-2-1-3-5-16(17)20(29)34-18(22(26,27)28)12-36(31,32)33;1-20(2)5-14(18(28)33-16(21(25,26)27)10-35(30,31)32)15(6-20)19(29)34-17-12(8-23)3-11(7-22)4-13(17)9-24;22-8-12-6-13(9-23)18(14(7-12)10-24)34-20(29)16-5-3-1-2-4-15(16)19(28)33-17(21(25,26)27)11-35(30,31)32;21-5-9-3-10(6-22)17(11(4-9)7-23)35-19(30)16-13(25)2-1-12(24)15(16)18(29)34-14(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-5-9-1-10(6-22)17(11(2-9)7-23)35-19(30)13-4-15(25)14(24)3-12(13)18(29)34-16(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(27)5-15(14)19(29)33-16(20(24,25)26)9-35(30,31)32;21-5-9-3-10(6-22)17(11(4-9)7-23)34-19(28)16-13-2-1-12(32-13)15(16)18(27)33-14(20(24,25)26)8-35(29,30)31;21-5-9-3-10(6-22)17(11(4-9)7-23)33-19(28)16-13-2-1-12(34-13)15(16)18(27)32-14(20(24,25)26)8-35(29,30)31;20-6-10-4-11(7-21)16(12(5-10)8-22)32-18(27)14-3-1-2-13(14)17(26)31-15(19(23,24)25)9-33(28,29)30/h2-5,15,18-20H,6-14H2,1H3,(H,42,43,44);2-8,15H,9-14H2,1H3,(H,42,43,44);4-8,19H,9-12H2,1-3H3,(H,33,34,35);7-8,16-18H,1-6,9-12H2,(H,31,32,33);3-4,14-16H,5-10H2,1-2H3,(H,30,31,32);6-7,15-17H,1-5,8-11H2,(H,30,31,32);1-4,14H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);1-4,16H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);2*3-4,12-16H,1-2,5-8H2,(H,29,30,31);4-5,13-15H,1-3,6-9H2,(H,28,29,30)/p-13
InChIKeyXYCVNTANXADGPW-UHFFFAOYSA-A
MW7318.04 g/mol
LogP24.60
Rot. Bonds127

About CID 161438718

CID 161438718 (PubChem CID 161438718) has the molecular formula C287H257B45Br3Cl2F37IO96S14-13 and a molecular weight of 7318.04 g/mol.

Molecular Properties

Compound NameCID 161438718
PubChem CID161438718
Molecular FormulaC287H257B45Br3Cl2F37IO96S14-13
Molecular Weight7318.04 g/mol
Exact Mass7318.10
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(S3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C)(C)CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2c(Br)ccc(Br)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Br)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(C)(C)C)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(I)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
InChIInChI=1S/C30H30B6F2O9S.C30H24B6F2O9S.C24H24B3F3O7S.C22H26B3F3O7S.2C21H24B3F3O7S.C20H14B3Br2F3O7S.C20H15B3BrF3O7S.C20H14B3Cl2F3O7S.C20H15B3F3IO7S.C20H20B3F3O8S.C20H20B3F3O7S2.C19H20B3F3O7S/c2*1-15(30(37,38)48(42,43)44)45-27(39)18-6-19(28(40)46-25-21(11-33)2-16(9-31)3-22(25)12-34)8-20(7-18)29(41)47-26-23(13-35)4-17(10-32)5-24(26)14-36;1-23(2,3)16-4-5-17(18(8-16)22(32)36-19(24(28,29)30)12-38(33,34)35)21(31)37-20-14(10-26)6-13(9-25)7-15(20)11-27;23-9-13-7-14(10-24)19(15(8-13)11-25)35-21(30)17-6-4-2-1-3-5-16(17)20(29)34-18(22(26,27)28)12-36(31,32)33;1-20(2)5-14(18(28)33-16(21(25,26)27)10-35(30,31)32)15(6-20)19(29)34-17-12(8-23)3-11(7-22)4-13(17)9-24;22-8-12-6-13(9-23)18(14(7-12)10-24)34-20(29)16-5-3-1-2-4-15(16)19(28)33-17(21(25,26)27)11-35(30,31)32;21-5-9-3-10(6-22)17(11(4-9)7-23)35-19(30)16-13(25)2-1-12(24)15(16)18(29)34-14(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-5-9-1-10(6-22)17(11(2-9)7-23)35-19(30)13-4-15(25)14(24)3-12(13)18(29)34-16(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(27)5-15(14)19(29)33-16(20(24,25)26)9-35(30,31)32;21-5-9-3-10(6-22)17(11(4-9)7-23)34-19(28)16-13-2-1-12(32-13)15(16)18(27)33-14(20(24,25)26)8-35(29,30)31;21-5-9-3-10(6-22)17(11(4-9)7-23)33-19(28)16-13-2-1-12(34-13)15(16)18(27)32-14(20(24,25)26)8-35(29,30)31;20-6-10-4-11(7-21)16(12(5-10)8-22)32-18(27)14-3-1-2-13(14)17(26)31-15(19(23,24)25)9-33(28,29)30/h2-5,15,18-20H,6-14H2,1H3,(H,42,43,44);2-8,15H,9-14H2,1H3,(H,42,43,44);4-8,19H,9-12H2,1-3H3,(H,33,34,35);7-8,16-18H,1-6,9-12H2,(H,31,32,33);3-4,14-16H,5-10H2,1-2H3,(H,30,31,32);6-7,15-17H,1-5,8-11H2,(H,30,31,32);1-4,14H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);1-4,16H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);2*3-4,12-16H,1-2,5-8H2,(H,29,30,31);4-5,13-15H,1-3,6-9H2,(H,28,29,30)/p-13
InChIKeyXYCVNTANXADGPW-UHFFFAOYSA-A
XLogP24.60
TPSA1489.23 Ų
H-Bond Donors
H-Bond Acceptors97
Rotatable Bonds127
Heavy Atoms485
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007318.04
LogP ≤ 524.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1097

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Frequently Asked Questions

What is the IUPAC name of CID 161438718?
The IUPAC name of CID 161438718 (CID 161438718) is not available.
What is the SMILES notation for CID 161438718?
The canonical SMILES for CID 161438718 is [B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(S3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C)(C)CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2c(Br)ccc(Br)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Br)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(C)(C)C)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(I)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.
What is the InChIKey of CID 161438718?
The InChIKey is XYCVNTANXADGPW-UHFFFAOYSA-A. The full InChI is InChI=1S/C30H30B6F2O9S.C30H24B6F2O9S.C24H24B3F3O7S.C22H26B3F3O7S.2C21H24B3F3O7S.C20H14B3Br2F3O7S.C20H15B3BrF3O7S.C20H14B3Cl2F3O7S.C20H15B3F3IO7S.C20H20B3F3O8S.C20H20B3F3O7S2.C19H20B3F3O7S/c2*1-15(30(37,38)48(42,43)44)45-27(39)18-6-19(28(40)46-25-21(11-33)2-16(9-31)3-22(25)12-34)8-20(7-18)29(41)47-26-23(13-35)4-17(10-32)5-24(26)14-36;1-23(2,3)16-4-5-17(18(8-16)22(32)36-19(24(28,29)30)12-38(33,34)35)21(31)37-20-14(10-26)6-13(9-25)7-15(20)11-27;23-9-13-7-14(10-24)19(15(8-13)11-25)35-21(30)17-6-4-2-1-3-5-16(17)20(29)34-18(22(26,27)28)12-36(31,32)33;1-20(2)5-14(18(28)33-16(21(25,26)27)10-35(30,31)32)15(6-20)19(29)34-17-12(8-23)3-11(7-22)4-13(17)9-24;22-8-12-6-13(9-23)18(14(7-12)10-24)34-20(29)16-5-3-1-2-4-15(16)19(28)33-17(21(25,26)27)11-35(30,31)32;21-5-9-3-10(6-22)17(11(4-9)7-23)35-19(30)16-13(25)2-1-12(24)15(16)18(29)34-14(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-5-9-1-10(6-22)17(11(2-9)7-23)35-19(30)13-4-15(25)14(24)3-12(13)18(29)34-16(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(27)5-15(14)19(29)33-16(20(24,25)26)9-35(30,31)32;21-5-9-3-10(6-22)17(11(4-9)7-23)34-19(28)16-13-2-1-12(32-13)15(16)18(27)33-14(20(24,25)26)8-35(29,30)31;21-5-9-3-10(6-22)17(11(4-9)7-23)33-19(28)16-13-2-1-12(34-13)15(16)18(27)32-14(20(24,25)26)8-35(29,30)31;20-6-10-4-11(7-21)16(12(5-10)8-22)32-18(27)14-3-1-2-13(14)17(26)31-15(19(23,24)25)9-33(28,29)30/h2-5,15,18-20H,6-14H2,1H3,(H,42,43,44);2-8,15H,9-14H2,1H3,(H,42,43,44);4-8,19H,9-12H2,1-3H3,(H,33,34,35);7-8,16-18H,1-6,9-12H2,(H,31,32,33);3-4,14-16H,5-10H2,1-2H3,(H,30,31,32);6-7,15-17H,1-5,8-11H2,(H,30,31,32);1-4,14H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);1-4,16H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);2*3-4,12-16H,1-2,5-8H2,(H,29,30,31);4-5,13-15H,1-3,6-9H2,(H,28,29,30)/p-13.
What are the key properties of CID 161438718?
CID 161438718 has a molecular weight of 7318.04 g/mol, XLogP of 24.60, 127 rotatable bonds, 0 hydrogen bond donors, and 97 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161438718 is sourced from PubChem (CID 161438718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).