CID 167698557

C109H154BCl3N19O34SSi — CID 167698557

IUPAC—
SMILESCC(C)(C)[Si](C)(C)Cl.CC1(C)OC2C(O)O[C@H](CO)[C@@H]2O1.CC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(N)ncnc21.CCN(CC)CC.CC[C@H]1OC(O)C2OC(C)(C)O[C@H]21.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C2OC(C)(C)O[C@H]21.CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)C2OC(C)(C)O[C@H]21.Clc1ncnc2[nH]ccc12.O=C(Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)C1O)c1ccccc1.O=S(=O)(O)O.OC[C@H]1OC(O)[C@@H](O)C1O.[B]
InChIInChI=1S/C22H24N4O4.C18H18N4O5.C15H18ClN3O3.C14H18N4O4.C9H16O4.C8H14O5.C6H4ClN3.C6H15ClSi.C6H15N.C5H10O5.B.H2O4S/c1-4-15-16-17(30-22(2,3)29-16)21(28-15)26-11-10-14-18(23-12-24-19(14)26)25-20(27)13-8-6-5-7-9-13;23-8-12-13(24)14(25)18(27-12)22-7-6-11-15(19-9-20-16(11)22)21-17(26)10-4-2-1-3-5-10;1-4-9-10-11(22-15(2,3)21-10)14(20-9)19-6-5-8-12(16)17-7-18-13(8)19;1-14(2)21-9-8(5-19)20-13(10(9)22-14)18-4-3-7-11(15)16-6-17-12(7)18;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-8(2)12-5-4(3-9)11-7(10)6(5)13-8;7-5-4-1-2-8-6(4)10-3-9-5;1-6(2,3)8(4,5)7;1-4-7(5-2)6-3;6-1-2-3(7)4(8)5(9)10-2;;1-5(2,3)4/h5-12,15-17,21H,4H2,1-3H3,(H,23,24,25,27);1-7,9,12-14,18,23-25H,8H2,(H,19,20,21,26);5-7,9-11,14H,4H2,1-3H3;3-4,6,8-10,13,19H,5H2,1-2H3,(H2,15,16,17);5-8,10H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3;1-3H,(H,8,9,10);1-5H3;4-6H2,1-3H3;2-9H,1H2;;(H2,1,2,3,4)/t15-,16+,17?,21-;12-,13+,14?,18-;9-,10+,11?,14-;8-,9+,10?,13-;5-,6+,7?,8?;4-,5+,6?,7?;;;;2-,3?,4+,5?;;/m111111...1../s1
InChIKeyBLHSRAMVHIPGGI-RYQZJESUSA-N
MW2451.85 g/mol
LogP9.57
Rot. Bonds18

About CID 167698557

CID 167698557 (PubChem CID 167698557) has the molecular formula C109H154BCl3N19O34SSi and a molecular weight of 2451.85 g/mol.

Molecular Properties

Compound NameCID 167698557
PubChem CID167698557
Molecular FormulaC109H154BCl3N19O34SSi
Molecular Weight2451.85 g/mol
Exact Mass2448.96
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)Cl.CC1(C)OC2C(O)O[C@H](CO)[C@@H]2O1.CC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(N)ncnc21.CCN(CC)CC.CC[C@H]1OC(O)C2OC(C)(C)O[C@H]21.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C2OC(C)(C)O[C@H]21.CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)C2OC(C)(C)O[C@H]21.Clc1ncnc2[nH]ccc12.O=C(Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)C1O)c1ccccc1.O=S(=O)(O)O.OC[C@H]1OC(O)[C@@H](O)C1O.[B]
InChIInChI=1S/C22H24N4O4.C18H18N4O5.C15H18ClN3O3.C14H18N4O4.C9H16O4.C8H14O5.C6H4ClN3.C6H15ClSi.C6H15N.C5H10O5.B.H2O4S/c1-4-15-16-17(30-22(2,3)29-16)21(28-15)26-11-10-14-18(23-12-24-19(14)26)25-20(27)13-8-6-5-7-9-13;23-8-12-13(24)14(25)18(27-12)22-7-6-11-15(19-9-20-16(11)22)21-17(26)10-4-2-1-3-5-10;1-4-9-10-11(22-15(2,3)21-10)14(20-9)19-6-5-8-12(16)17-7-18-13(8)19;1-14(2)21-9-8(5-19)20-13(10(9)22-14)18-4-3-7-11(15)16-6-17-12(7)18;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-8(2)12-5-4(3-9)11-7(10)6(5)13-8;7-5-4-1-2-8-6(4)10-3-9-5;1-6(2,3)8(4,5)7;1-4-7(5-2)6-3;6-1-2-3(7)4(8)5(9)10-2;;1-5(2,3)4/h5-12,15-17,21H,4H2,1-3H3,(H,23,24,25,27);1-7,9,12-14,18,23-25H,8H2,(H,19,20,21,26);5-7,9-11,14H,4H2,1-3H3;3-4,6,8-10,13,19H,5H2,1-2H3,(H2,15,16,17);5-8,10H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3;1-3H,(H,8,9,10);1-5H3;4-6H2,1-3H3;2-9H,1H2;;(H2,1,2,3,4)/t15-,16+,17?,21-;12-,13+,14?,18-;9-,10+,11?,14-;8-,9+,10?,13-;5-,6+,7?,8?;4-,5+,6?,7?;;;;2-,3?,4+,5?;;/m111111...1../s1
InChIKeyBLHSRAMVHIPGGI-RYQZJESUSA-N
XLogP9.57
TPSA705.91 Ų
H-Bond Donors17
H-Bond Acceptors48
Rotatable Bonds18
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002451.85
LogP ≤ 59.57
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167698557?
The IUPAC name of CID 167698557 (CID 167698557) is not available.
What is the SMILES notation for CID 167698557?
The canonical SMILES for CID 167698557 is CC(C)(C)[Si](C)(C)Cl.CC1(C)OC2C(O)O[C@H](CO)[C@@H]2O1.CC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(N)ncnc21.CCN(CC)CC.CC[C@H]1OC(O)C2OC(C)(C)O[C@H]21.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C2OC(C)(C)O[C@H]21.CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)C2OC(C)(C)O[C@H]21.Clc1ncnc2[nH]ccc12.O=C(Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)C1O)c1ccccc1.O=S(=O)(O)O.OC[C@H]1OC(O)[C@@H](O)C1O.[B].
What is the InChIKey of CID 167698557?
The InChIKey is BLHSRAMVHIPGGI-RYQZJESUSA-N. The full InChI is InChI=1S/C22H24N4O4.C18H18N4O5.C15H18ClN3O3.C14H18N4O4.C9H16O4.C8H14O5.C6H4ClN3.C6H15ClSi.C6H15N.C5H10O5.B.H2O4S/c1-4-15-16-17(30-22(2,3)29-16)21(28-15)26-11-10-14-18(23-12-24-19(14)26)25-20(27)13-8-6-5-7-9-13;23-8-12-13(24)14(25)18(27-12)22-7-6-11-15(19-9-20-16(11)22)21-17(26)10-4-2-1-3-5-10;1-4-9-10-11(22-15(2,3)21-10)14(20-9)19-6-5-8-12(16)17-7-18-13(8)19;1-14(2)21-9-8(5-19)20-13(10(9)22-14)18-4-3-7-11(15)16-6-17-12(7)18;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-8(2)12-5-4(3-9)11-7(10)6(5)13-8;7-5-4-1-2-8-6(4)10-3-9-5;1-6(2,3)8(4,5)7;1-4-7(5-2)6-3;6-1-2-3(7)4(8)5(9)10-2;;1-5(2,3)4/h5-12,15-17,21H,4H2,1-3H3,(H,23,24,25,27);1-7,9,12-14,18,23-25H,8H2,(H,19,20,21,26);5-7,9-11,14H,4H2,1-3H3;3-4,6,8-10,13,19H,5H2,1-2H3,(H2,15,16,17);5-8,10H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3;1-3H,(H,8,9,10);1-5H3;4-6H2,1-3H3;2-9H,1H2;;(H2,1,2,3,4)/t15-,16+,17?,21-;12-,13+,14?,18-;9-,10+,11?,14-;8-,9+,10?,13-;5-,6+,7?,8?;4-,5+,6?,7?;;;;2-,3?,4+,5?;;/m111111...1../s1.
What are the key properties of CID 167698557?
CID 167698557 has a molecular weight of 2451.85 g/mol, XLogP of 9.57, 18 rotatable bonds, 17 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167698557 is sourced from PubChem (CID 167698557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).