CID 177210599

C60H96BF4N6O4 — CID 177210599

IUPAC—
SMILESC.CC(=O)CN.CCC.CCCCCCOC.C[B]C.[H]/N=C(\CCC)c1c(CC)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(CN4CC(C)OC(C)C4)c3c2=O)c1C
InChIInChI=1S/C44H55F4N5O2.C7H16O.C3H7NO.C3H8.C2H6B.CH4/c1-8-10-36(49)39-28(7)38(12-11-30(39)9-2)53-42(35(25(3)4)19-29-17-33(45)21-34(46)18-29)51-41-40(43(53)54)32(24-52-22-26(5)55-27(6)23-52)20-37(50-41)31-13-15-44(47,48)16-14-31;1-3-4-5-6-7-8-2;1-3(5)2-4;2*1-3-2;/h11-12,17-18,20-21,25-27,31,35,49H,8-10,13-16,19,22-24H2,1-7H3;3-7H2,1-2H3;2,4H2,1H3;3H2,1-2H3;1-2H3;1H4/b49-36+;;;;;
InChIKeyWXRUQSJQDZELAI-LNCCBEJTSA-N
MW1052.27 g/mol
LogP14.57
Rot. Bonds18

About CID 177210599

CID 177210599 (PubChem CID 177210599) has the molecular formula C60H96BF4N6O4 and a molecular weight of 1052.27 g/mol.

Molecular Properties

Compound NameCID 177210599
PubChem CID177210599
Molecular FormulaC60H96BF4N6O4
Molecular Weight1052.27 g/mol
Exact Mass1051.75
IUPAC Name—
SMILESC.CC(=O)CN.CCC.CCCCCCOC.C[B]C.[H]/N=C(\CCC)c1c(CC)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(CN4CC(C)OC(C)C4)c3c2=O)c1C
InChIInChI=1S/C44H55F4N5O2.C7H16O.C3H7NO.C3H8.C2H6B.CH4/c1-8-10-36(49)39-28(7)38(12-11-30(39)9-2)53-42(35(25(3)4)19-29-17-33(45)21-34(46)18-29)51-41-40(43(53)54)32(24-52-22-26(5)55-27(6)23-52)20-37(50-41)31-13-15-44(47,48)16-14-31;1-3-4-5-6-7-8-2;1-3(5)2-4;2*1-3-2;/h11-12,17-18,20-21,25-27,31,35,49H,8-10,13-16,19,22-24H2,1-7H3;3-7H2,1-2H3;2,4H2,1H3;3H2,1-2H3;1-2H3;1H4/b49-36+;;;;;
InChIKeyWXRUQSJQDZELAI-LNCCBEJTSA-N
XLogP14.57
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.27
LogP ≤ 514.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177210599?
The IUPAC name of CID 177210599 (CID 177210599) is not available.
What is the SMILES notation for CID 177210599?
The canonical SMILES for CID 177210599 is C.CC(=O)CN.CCC.CCCCCCOC.C[B]C.[H]/N=C(\CCC)c1c(CC)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(CN4CC(C)OC(C)C4)c3c2=O)c1C.
What is the InChIKey of CID 177210599?
The InChIKey is WXRUQSJQDZELAI-LNCCBEJTSA-N. The full InChI is InChI=1S/C44H55F4N5O2.C7H16O.C3H7NO.C3H8.C2H6B.CH4/c1-8-10-36(49)39-28(7)38(12-11-30(39)9-2)53-42(35(25(3)4)19-29-17-33(45)21-34(46)18-29)51-41-40(43(53)54)32(24-52-22-26(5)55-27(6)23-52)20-37(50-41)31-13-15-44(47,48)16-14-31;1-3-4-5-6-7-8-2;1-3(5)2-4;2*1-3-2;/h11-12,17-18,20-21,25-27,31,35,49H,8-10,13-16,19,22-24H2,1-7H3;3-7H2,1-2H3;2,4H2,1H3;3H2,1-2H3;1-2H3;1H4/b49-36+;;;;;.
What are the key properties of CID 177210599?
CID 177210599 has a molecular weight of 1052.27 g/mol, XLogP of 14.57, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177210599 is sourced from PubChem (CID 177210599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).