CID 175833161

C57H77FGaN11O14Si- — CID 175833161

IUPAC—
SMILESCC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN3CCN(CC(=O)[O-])CCN(CC2)CC(=O)OOC(=O)C3)C(=O)NCCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)cc1)C(C)(C)C.[Ga]
InChIInChI=1S/C57H78FN11O14Si.Ga/c1-56(2,3)84(58,57(4,5)6)41-13-10-38(11-14-41)52(76)62-33-45(54(78)61-19-8-30-81-40-12-15-44-43(31-40)42(18-20-60-44)53(77)63-34-48(71)69-21-7-9-39(69)32-59)64-47(70)17-16-46(55(79)80)68-28-26-66-24-22-65(35-49(72)73)23-25-67(27-29-68)37-51(75)83-82-50(74)36-66;/h10-15,18,20,31,39,45-46H,7-9,16-17,19,21-30,33-37H2,1-6H3,(H,61,78)(H,62,76)(H,63,77)(H,64,70)(H,72,73)(H,79,80);/p-1/t39-,45+,46+;/m0./s1
InChIKeyTXJLFEGIROYHIJ-UHVUNMRASA-M
MW1257.11 g/mol
LogP-0.16
Rot. Bonds21

About CID 175833161

CID 175833161 (PubChem CID 175833161) has the molecular formula C57H77FGaN11O14Si- and a molecular weight of 1257.11 g/mol.

Molecular Properties

Compound NameCID 175833161
PubChem CID175833161
Molecular FormulaC57H77FGaN11O14Si-
Molecular Weight1257.11 g/mol
Exact Mass1255.47
IUPAC Name—
SMILESCC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN3CCN(CC(=O)[O-])CCN(CC2)CC(=O)OOC(=O)C3)C(=O)NCCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)cc1)C(C)(C)C.[Ga]
InChIInChI=1S/C57H78FN11O14Si.Ga/c1-56(2,3)84(58,57(4,5)6)41-13-10-38(11-14-41)52(76)62-33-45(54(78)61-19-8-30-81-40-12-15-44-43(31-40)42(18-20-60-44)53(77)63-34-48(71)69-21-7-9-39(69)32-59)64-47(70)17-16-46(55(79)80)68-28-26-66-24-22-65(35-49(72)73)23-25-67(27-29-68)37-51(75)83-82-50(74)36-66;/h10-15,18,20,31,39,45-46H,7-9,16-17,19,21-30,33-37H2,1-6H3,(H,61,78)(H,62,76)(H,63,77)(H,64,70)(H,72,73)(H,79,80);/p-1/t39-,45+,46+;/m0./s1
InChIKeyTXJLFEGIROYHIJ-UHVUNMRASA-M
XLogP-0.16
TPSA325.61 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.11
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175833161?
The IUPAC name of CID 175833161 (CID 175833161) is not available.
What is the SMILES notation for CID 175833161?
The canonical SMILES for CID 175833161 is CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN3CCN(CC(=O)[O-])CCN(CC2)CC(=O)OOC(=O)C3)C(=O)NCCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)cc1)C(C)(C)C.[Ga].
What is the InChIKey of CID 175833161?
The InChIKey is TXJLFEGIROYHIJ-UHVUNMRASA-M. The full InChI is InChI=1S/C57H78FN11O14Si.Ga/c1-56(2,3)84(58,57(4,5)6)41-13-10-38(11-14-41)52(76)62-33-45(54(78)61-19-8-30-81-40-12-15-44-43(31-40)42(18-20-60-44)53(77)63-34-48(71)69-21-7-9-39(69)32-59)64-47(70)17-16-46(55(79)80)68-28-26-66-24-22-65(35-49(72)73)23-25-67(27-29-68)37-51(75)83-82-50(74)36-66;/h10-15,18,20,31,39,45-46H,7-9,16-17,19,21-30,33-37H2,1-6H3,(H,61,78)(H,62,76)(H,63,77)(H,64,70)(H,72,73)(H,79,80);/p-1/t39-,45+,46+;/m0./s1.
What are the key properties of CID 175833161?
CID 175833161 has a molecular weight of 1257.11 g/mol, XLogP of -0.16, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175833161 is sourced from PubChem (CID 175833161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).