CID 165375007

C61H59F3N4O — CID 165375007

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6cc(C(F)(F)F)ccc6n(-c6ccccn6)c5c4)cc3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21
InChIInChI=1S/C61H59F3N4O/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52/h14-33H,1-13H3
InChIKeyMAFOUGQKGAOIHF-UHFFFAOYSA-N
MW921.16 g/mol
LogP15.42
Rot. Bonds3

About CID 165375007

CID 165375007 (PubChem CID 165375007) has the molecular formula C61H59F3N4O and a molecular weight of 921.16 g/mol.

Molecular Properties

Compound NameCID 165375007
PubChem CID165375007
Molecular FormulaC61H59F3N4O
Molecular Weight921.16 g/mol
Exact Mass920.46
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6cc(C(F)(F)F)ccc6n(-c6ccccn6)c5c4)cc3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21
InChIInChI=1S/C61H59F3N4O/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52/h14-33H,1-13H3
InChIKeyMAFOUGQKGAOIHF-UHFFFAOYSA-N
XLogP15.42
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.16
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165375007?
The IUPAC name of CID 165375007 (CID 165375007) is not available.
What is the SMILES notation for CID 165375007?
The canonical SMILES for CID 165375007 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6cc(C(F)(F)F)ccc6n(-c6ccccn6)c5c4)cc3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.
What is the InChIKey of CID 165375007?
The InChIKey is MAFOUGQKGAOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59F3N4O/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52/h14-33H,1-13H3.
What are the key properties of CID 165375007?
CID 165375007 has a molecular weight of 921.16 g/mol, XLogP of 15.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375007 is sourced from PubChem (CID 165375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).