CID 177210647

C57H85BClF5N7O4 — CID 177210647

IUPAC—
SMILESCC(=O)CNN.CCC(C)CC(C)(C)OC(C)(C)CC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1N[C@H](C)C(C)=O
InChIInChI=1S/C39H43ClF5N5O2.C13H28O.C3H8N2O.C2H6B/c1-7-8-29(46)33-28(40)9-10-30(34(33)47-22(5)23(6)51)50-36(27(20(2)3)18-24-16-25(41)19-26(42)17-24)49-35-32(37(50)52)21(4)15-31(48-35)38(43)11-13-39(44,45)14-12-38;1-8-11(3)10-13(6,7)14-12(4,5)9-2;1-3(6)2-5-4;1-3-2/h9-10,15-17,19-20,22,27,46-47H,7-8,11-14,18H2,1-6H3;11H,8-10H2,1-7H3;5H,2,4H2,1H3;1-2H3/b46-29+;;;/t22-,27?;;;/m1.../s1
InChIKeyXDGQCDKWHQEWCM-BGRVUPQCSA-N
MW1073.61 g/mol
LogP14.17
Rot. Bonds20

About CID 177210647

CID 177210647 (PubChem CID 177210647) has the molecular formula C57H85BClF5N7O4 and a molecular weight of 1073.61 g/mol.

Molecular Properties

Compound NameCID 177210647
PubChem CID177210647
Molecular FormulaC57H85BClF5N7O4
Molecular Weight1073.61 g/mol
Exact Mass1072.64
IUPAC Name—
SMILESCC(=O)CNN.CCC(C)CC(C)(C)OC(C)(C)CC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1N[C@H](C)C(C)=O
InChIInChI=1S/C39H43ClF5N5O2.C13H28O.C3H8N2O.C2H6B/c1-7-8-29(46)33-28(40)9-10-30(34(33)47-22(5)23(6)51)50-36(27(20(2)3)18-24-16-25(41)19-26(42)17-24)49-35-32(37(50)52)21(4)15-31(48-35)38(43)11-13-39(44,45)14-12-38;1-8-11(3)10-13(6,7)14-12(4,5)9-2;1-3(6)2-5-4;1-3-2/h9-10,15-17,19-20,22,27,46-47H,7-8,11-14,18H2,1-6H3;11H,8-10H2,1-7H3;5H,2,4H2,1H3;1-2H3/b46-29+;;;/t22-,27?;;;/m1.../s1
InChIKeyXDGQCDKWHQEWCM-BGRVUPQCSA-N
XLogP14.17
TPSA165.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.61
LogP ≤ 514.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177210647?
The IUPAC name of CID 177210647 (CID 177210647) is not available.
What is the SMILES notation for CID 177210647?
The canonical SMILES for CID 177210647 is CC(=O)CNN.CCC(C)CC(C)(C)OC(C)(C)CC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1N[C@H](C)C(C)=O.
What is the InChIKey of CID 177210647?
The InChIKey is XDGQCDKWHQEWCM-BGRVUPQCSA-N. The full InChI is InChI=1S/C39H43ClF5N5O2.C13H28O.C3H8N2O.C2H6B/c1-7-8-29(46)33-28(40)9-10-30(34(33)47-22(5)23(6)51)50-36(27(20(2)3)18-24-16-25(41)19-26(42)17-24)49-35-32(37(50)52)21(4)15-31(48-35)38(43)11-13-39(44,45)14-12-38;1-8-11(3)10-13(6,7)14-12(4,5)9-2;1-3(6)2-5-4;1-3-2/h9-10,15-17,19-20,22,27,46-47H,7-8,11-14,18H2,1-6H3;11H,8-10H2,1-7H3;5H,2,4H2,1H3;1-2H3/b46-29+;;;/t22-,27?;;;/m1.../s1.
What are the key properties of CID 177210647?
CID 177210647 has a molecular weight of 1073.61 g/mol, XLogP of 14.17, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177210647 is sourced from PubChem (CID 177210647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).