CID 166079570

C59H72F6N12O4+2 — CID 166079570

IUPAC—
SMILESCC.CC(=O)N1CCC(c2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)CC1.CCOC.C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C[C]5N=NC=[N+]5C)c4)c(=O)n3c2)C1
InChIInChI=1S/C29H31F3N6O2.C25H27F3N6O.C3H8O.C2H6/c1-18(39)36-11-9-19(10-12-36)22-14-24(29(30,31)32)25-16-37(28(40)38(25)15-22)23-8-4-7-21(13-23)26(20-5-3-6-20)27-34-33-17-35(27)2;1-17-5-4-8-32(12-17)13-19-10-21(25(26,27)28)22-15-33(24(35)34(22)14-19)20-7-3-6-18(9-20)11-23-30-29-16-31(23)2;1-3-4-2;1-2/h4,7-8,13-17,19-20,26H,3,5-6,9-12H2,1-2H3;3,6-7,9-10,14-17H,4-5,8,11-13H2,1-2H3;3H2,1-2H3;1-2H3/q2*+1;;/t26-;17-;;/m10../s1
InChIKeyMALAOFQJFBDSEG-RNIWFDQVSA-N
MW1127.29 g/mol
LogP11.53
Rot. Bonds11

About CID 166079570

CID 166079570 (PubChem CID 166079570) has the molecular formula C59H72F6N12O4+2 and a molecular weight of 1127.29 g/mol.

Molecular Properties

Compound NameCID 166079570
PubChem CID166079570
Molecular FormulaC59H72F6N12O4+2
Molecular Weight1127.29 g/mol
Exact Mass1126.57
IUPAC Name—
SMILESCC.CC(=O)N1CCC(c2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)CC1.CCOC.C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C[C]5N=NC=[N+]5C)c4)c(=O)n3c2)C1
InChIInChI=1S/C29H31F3N6O2.C25H27F3N6O.C3H8O.C2H6/c1-18(39)36-11-9-19(10-12-36)22-14-24(29(30,31)32)25-16-37(28(40)38(25)15-22)23-8-4-7-21(13-23)26(20-5-3-6-20)27-34-33-17-35(27)2;1-17-5-4-8-32(12-17)13-19-10-21(25(26,27)28)22-15-33(24(35)34(22)14-19)20-7-3-6-18(9-20)11-23-30-29-16-31(23)2;1-3-4-2;1-2/h4,7-8,13-17,19-20,26H,3,5-6,9-12H2,1-2H3;3,6-7,9-10,14-17H,4-5,8,11-13H2,1-2H3;3H2,1-2H3;1-2H3/q2*+1;;/t26-;17-;;/m10../s1
InChIKeyMALAOFQJFBDSEG-RNIWFDQVSA-N
XLogP11.53
TPSA141.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.29
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166079570?
The IUPAC name of CID 166079570 (CID 166079570) is not available.
What is the SMILES notation for CID 166079570?
The canonical SMILES for CID 166079570 is CC.CC(=O)N1CCC(c2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)CC1.CCOC.C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C[C]5N=NC=[N+]5C)c4)c(=O)n3c2)C1.
What is the InChIKey of CID 166079570?
The InChIKey is MALAOFQJFBDSEG-RNIWFDQVSA-N. The full InChI is InChI=1S/C29H31F3N6O2.C25H27F3N6O.C3H8O.C2H6/c1-18(39)36-11-9-19(10-12-36)22-14-24(29(30,31)32)25-16-37(28(40)38(25)15-22)23-8-4-7-21(13-23)26(20-5-3-6-20)27-34-33-17-35(27)2;1-17-5-4-8-32(12-17)13-19-10-21(25(26,27)28)22-15-33(24(35)34(22)14-19)20-7-3-6-18(9-20)11-23-30-29-16-31(23)2;1-3-4-2;1-2/h4,7-8,13-17,19-20,26H,3,5-6,9-12H2,1-2H3;3,6-7,9-10,14-17H,4-5,8,11-13H2,1-2H3;3H2,1-2H3;1-2H3/q2*+1;;/t26-;17-;;/m10../s1.
What are the key properties of CID 166079570?
CID 166079570 has a molecular weight of 1127.29 g/mol, XLogP of 11.53, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166079570 is sourced from PubChem (CID 166079570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).