CID 177210512

C57H86BClF7N6O2 — CID 177210512

IUPAC—
SMILESCC(=O)CNN.CCC(C)CC(F)CC(F)CC.CCCCCC.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)c1C
InChIInChI=1S/C36H38ClF5N4O.C10H20F2.C6H14.C3H8N2O.C2H6B/c1-6-7-27(43)31-21(5)28(9-8-26(31)37)46-33(25(19(2)3)17-22-15-23(38)18-24(39)16-22)45-32-30(34(46)47)20(4)14-29(44-32)35(40)10-12-36(41,42)13-11-35;1-4-8(3)6-10(12)7-9(11)5-2;1-3-5-6-4-2;1-3(6)2-5-4;1-3-2/h8-9,14-16,18-19,25,43H,6-7,10-13,17H2,1-5H3;8-10H,4-7H2,1-3H3;3-6H2,1-2H3;5H,2,4H2,1H3;1-2H3/b43-27+;;;;
InChIKeyHHIOOBQKIBJWBI-HPCJXJFUSA-N
MW1066.61 g/mol
LogP16.16
Rot. Bonds20

About CID 177210512

CID 177210512 (PubChem CID 177210512) has the molecular formula C57H86BClF7N6O2 and a molecular weight of 1066.61 g/mol.

Molecular Properties

Compound NameCID 177210512
PubChem CID177210512
Molecular FormulaC57H86BClF7N6O2
Molecular Weight1066.61 g/mol
Exact Mass1065.65
IUPAC Name—
SMILESCC(=O)CNN.CCC(C)CC(F)CC(F)CC.CCCCCC.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)c1C
InChIInChI=1S/C36H38ClF5N4O.C10H20F2.C6H14.C3H8N2O.C2H6B/c1-6-7-27(43)31-21(5)28(9-8-26(31)37)46-33(25(19(2)3)17-22-15-23(38)18-24(39)16-22)45-32-30(34(46)47)20(4)14-29(44-32)35(40)10-12-36(41,42)13-11-35;1-4-8(3)6-10(12)7-9(11)5-2;1-3-5-6-4-2;1-3(6)2-5-4;1-3-2/h8-9,14-16,18-19,25,43H,6-7,10-13,17H2,1-5H3;8-10H,4-7H2,1-3H3;3-6H2,1-2H3;5H,2,4H2,1H3;1-2H3/b43-27+;;;;
InChIKeyHHIOOBQKIBJWBI-HPCJXJFUSA-N
XLogP16.16
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.61
LogP ≤ 516.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 177210512?
The IUPAC name of CID 177210512 (CID 177210512) is not available.
What is the SMILES notation for CID 177210512?
The canonical SMILES for CID 177210512 is CC(=O)CNN.CCC(C)CC(F)CC(F)CC.CCCCCC.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)c1C.
What is the InChIKey of CID 177210512?
The InChIKey is HHIOOBQKIBJWBI-HPCJXJFUSA-N. The full InChI is InChI=1S/C36H38ClF5N4O.C10H20F2.C6H14.C3H8N2O.C2H6B/c1-6-7-27(43)31-21(5)28(9-8-26(31)37)46-33(25(19(2)3)17-22-15-23(38)18-24(39)16-22)45-32-30(34(46)47)20(4)14-29(44-32)35(40)10-12-36(41,42)13-11-35;1-4-8(3)6-10(12)7-9(11)5-2;1-3-5-6-4-2;1-3(6)2-5-4;1-3-2/h8-9,14-16,18-19,25,43H,6-7,10-13,17H2,1-5H3;8-10H,4-7H2,1-3H3;3-6H2,1-2H3;5H,2,4H2,1H3;1-2H3/b43-27+;;;;.
What are the key properties of CID 177210512?
CID 177210512 has a molecular weight of 1066.61 g/mol, XLogP of 16.16, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177210512 is sourced from PubChem (CID 177210512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).