CID 165374920

C66H61F3N4O — CID 165374920

IUPAC—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)C1(c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-n3[c-][n+](-c4ccc(C(F)(F)F)cc4)c4cccc1c43)c1c-2cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C66H61F3N4O/c1-61(2,3)40-32-47-48-33-41(62(4,5)6)35-52(64(10,11)12)59(48)65(58(47)51(34-40)63(7,8)9)49-30-28-44(74-43-27-29-46-45-18-13-14-20-53(45)73(55(46)36-43)57-22-15-16-31-70-57)37-56(49)72-38-71(54-21-17-19-50(65)60(54)72)42-25-23-39(24-26-42)66(67,68)69/h13-37H,1-12H3
InChIKeyVWPWHDUJVBHEEH-UHFFFAOYSA-N
MW983.23 g/mol
LogP16.88
Rot. Bonds4

About CID 165374920

CID 165374920 (PubChem CID 165374920) has the molecular formula C66H61F3N4O and a molecular weight of 983.23 g/mol.

Molecular Properties

Compound NameCID 165374920
PubChem CID165374920
Molecular FormulaC66H61F3N4O
Molecular Weight983.23 g/mol
Exact Mass982.48
IUPAC Name—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)C1(c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-n3[c-][n+](-c4ccc(C(F)(F)F)cc4)c4cccc1c43)c1c-2cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C66H61F3N4O/c1-61(2,3)40-32-47-48-33-41(62(4,5)6)35-52(64(10,11)12)59(48)65(58(47)51(34-40)63(7,8)9)49-30-28-44(74-43-27-29-46-45-18-13-14-20-53(45)73(55(46)36-43)57-22-15-16-31-70-57)37-56(49)72-38-71(54-21-17-19-50(65)60(54)72)42-25-23-39(24-26-42)66(67,68)69/h13-37H,1-12H3
InChIKeyVWPWHDUJVBHEEH-UHFFFAOYSA-N
XLogP16.88
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 516.88
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 165374920?
The IUPAC name of CID 165374920 (CID 165374920) is not available.
What is the SMILES notation for CID 165374920?
The canonical SMILES for CID 165374920 is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)C1(c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-n3[c-][n+](-c4ccc(C(F)(F)F)cc4)c4cccc1c43)c1c-2cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of CID 165374920?
The InChIKey is VWPWHDUJVBHEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61F3N4O/c1-61(2,3)40-32-47-48-33-41(62(4,5)6)35-52(64(10,11)12)59(48)65(58(47)51(34-40)63(7,8)9)49-30-28-44(74-43-27-29-46-45-18-13-14-20-53(45)73(55(46)36-43)57-22-15-16-31-70-57)37-56(49)72-38-71(54-21-17-19-50(65)60(54)72)42-25-23-39(24-26-42)66(67,68)69/h13-37H,1-12H3.
What are the key properties of CID 165374920?
CID 165374920 has a molecular weight of 983.23 g/mol, XLogP of 16.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374920 is sourced from PubChem (CID 165374920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).