4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine

C57H47FN4O2 — CID 169290986

IUPAC4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
SMILESFc1ccc2c(c1)C1(CCCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C57H47FN4O2/c58-43-25-28-47-49(37-43)56(30-11-1-2-12-31-56)51-48-29-32-57(64-52(48)46-18-10-9-17-45(46)50(47)51,42-23-26-44(27-24-42)62-33-35-63-36-34-62)41-21-19-40(20-22-41)55-60-53(38-13-5-3-6-14-38)59-54(61-55)39-15-7-4-8-16-39/h3-10,13-29,32,37H,1-2,11-12,30-31,33-36H2
InChIKeyOVNYJVMERMIAPV-UHFFFAOYSA-N
MW839.03 g/mol
LogP12.97
Rot. Bonds6

About 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine

4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine (PubChem CID 169290986) has the molecular formula C57H47FN4O2 and a molecular weight of 839.03 g/mol. Its IUPAC name is 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
PubChem CID169290986
Molecular FormulaC57H47FN4O2
Molecular Weight839.03 g/mol
Exact Mass838.37
IUPAC Name4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
SMILESFc1ccc2c(c1)C1(CCCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C57H47FN4O2/c58-43-25-28-47-49(37-43)56(30-11-1-2-12-31-56)51-48-29-32-57(64-52(48)46-18-10-9-17-45(46)50(47)51,42-23-26-44(27-24-42)62-33-35-63-36-34-62)41-21-19-40(20-22-41)55-60-53(38-13-5-3-6-14-38)59-54(61-55)39-15-7-4-8-16-39/h3-10,13-29,32,37H,1-2,11-12,30-31,33-36H2
InChIKeyOVNYJVMERMIAPV-UHFFFAOYSA-N
XLogP12.97
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.03
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine (CID 169290986) is 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine is Fc1ccc2c(c1)C1(CCCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)(c1ccc(N2CCOCC2)cc1)C=C3.
What is the InChIKey of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine?
The InChIKey is OVNYJVMERMIAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47FN4O2/c58-43-25-28-47-49(37-43)56(30-11-1-2-12-31-56)51-48-29-32-57(64-52(48)46-18-10-9-17-45(46)50(47)51,42-23-26-44(27-24-42)62-33-35-63-36-34-62)41-21-19-40(20-22-41)55-60-53(38-13-5-3-6-14-38)59-54(61-55)39-15-7-4-8-16-39/h3-10,13-29,32,37H,1-2,11-12,30-31,33-36H2.
What are the key properties of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine?
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine has a molecular weight of 839.03 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluorospiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine is sourced from PubChem (CID 169290986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).