4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine

C60H53FN4O2 — CID 169290861

IUPAC4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine
SMILESCC1(C)CC(C)(C)CC2(C1)c1cc(F)ccc1-c1c2c2c(c3ccccc13)OC(c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)(c1ccc(N3CCOCC3)cc1)C=C2
InChIInChI=1S/C60H53FN4O2/c1-57(2)36-58(3,4)38-59(37-57)50-35-44(61)25-28-48(50)51-46-17-11-12-18-47(46)53-49(52(51)59)29-30-60(67-53,43-23-26-45(27-24-43)65-31-33-66-34-32-65)42-21-19-41(20-22-42)56-63-54(39-13-7-5-8-14-39)62-55(64-56)40-15-9-6-10-16-40/h5-30,35H,31-34,36-38H2,1-4H3
InChIKeyGAOKMVCMQQDXPZ-UHFFFAOYSA-N
MW881.11 g/mol
LogP13.85
Rot. Bonds6

About 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine

4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine (PubChem CID 169290861) has the molecular formula C60H53FN4O2 and a molecular weight of 881.11 g/mol. Its IUPAC name is 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine
PubChem CID169290861
Molecular FormulaC60H53FN4O2
Molecular Weight881.11 g/mol
Exact Mass880.42
IUPAC Name4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine
SMILESCC1(C)CC(C)(C)CC2(C1)c1cc(F)ccc1-c1c2c2c(c3ccccc13)OC(c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)(c1ccc(N3CCOCC3)cc1)C=C2
InChIInChI=1S/C60H53FN4O2/c1-57(2)36-58(3,4)38-59(37-57)50-35-44(61)25-28-48(50)51-46-17-11-12-18-47(46)53-49(52(51)59)29-30-60(67-53,43-23-26-45(27-24-43)65-31-33-66-34-32-65)42-21-19-41(20-22-42)56-63-54(39-13-7-5-8-14-39)62-55(64-56)40-15-9-6-10-16-40/h5-30,35H,31-34,36-38H2,1-4H3
InChIKeyGAOKMVCMQQDXPZ-UHFFFAOYSA-N
XLogP13.85
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.11
LogP ≤ 513.85
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-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine with MolForge

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Related Compounds

CID 163674287
CID 163674287
CID 140040677
CID 140040677
CID 168802918
CID 168802918
CID 168851464
CID 168851464
CID 168851488
CID 168851488
CID 169290807
CID 169290807
CID 169290809
CID 169290809
CID 169290811
CID 169290811
CID 169290819
CID 169290819
CID 169290875
CID 169290875
CID 169290876
CID 169290876
CID 169290881
CID 169290881

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine (CID 169290861) is 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-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-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine is CC1(C)CC(C)(C)CC2(C1)c1cc(F)ccc1-c1c2c2c(c3ccccc13)OC(c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)(c1ccc(N3CCOCC3)cc1)C=C2.
What is the InChIKey of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine?
The InChIKey is GAOKMVCMQQDXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53FN4O2/c1-57(2)36-58(3,4)38-59(37-57)50-35-44(61)25-28-48(50)51-46-17-11-12-18-47(46)53-49(52(51)59)29-30-60(67-53,43-23-26-45(27-24-43)65-31-33-66-34-32-65)42-21-19-41(20-22-42)56-63-54(39-13-7-5-8-14-39)62-55(64-56)40-15-9-6-10-16-40/h5-30,35H,31-34,36-38H2,1-4H3.
What are the key properties of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine?
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine has a molecular weight of 881.11 g/mol, XLogP of 13.85, 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-fluoro-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]morpholine is sourced from PubChem (CID 169290861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).