9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C64H42FN5O — CID 167048563

IUPAC9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCOc1ccc(-c2ccccc2)cc1-c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)n1
InChIInChI=1S/C64H42FN5O/c1-71-58-39-34-47(43-20-9-4-10-21-43)40-52(58)59-51(24-15-25-53(59)65)63-66-62(46-30-28-44(29-31-46)41-16-5-2-6-17-41)67-64(68-63)70-55-27-14-12-23-50(55)61-57(70)38-37-56-60(61)49-22-11-13-26-54(49)69(56)48-35-32-45(33-36-48)42-18-7-3-8-19-42/h2-40H,1H3
InChIKeyZOOITNSJHAIEKZ-UHFFFAOYSA-N
MW916.07 g/mol
LogP16.22
Rot. Bonds9

About 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 167048563) has the molecular formula C64H42FN5O and a molecular weight of 916.07 g/mol. Its IUPAC name is 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID167048563
Molecular FormulaC64H42FN5O
Molecular Weight916.07 g/mol
Exact Mass915.34
IUPAC Name9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCOc1ccc(-c2ccccc2)cc1-c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)n1
InChIInChI=1S/C64H42FN5O/c1-71-58-39-34-47(43-20-9-4-10-21-43)40-52(58)59-51(24-15-25-53(59)65)63-66-62(46-30-28-44(29-31-46)41-16-5-2-6-17-41)67-64(68-63)70-55-27-14-12-23-50(55)61-57(70)38-37-56-60(61)49-22-11-13-26-54(49)69(56)48-35-32-45(33-36-48)42-18-7-3-8-19-42/h2-40H,1H3
InChIKeyZOOITNSJHAIEKZ-UHFFFAOYSA-N
XLogP16.22
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.07
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 167048563) is 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is COc1ccc(-c2ccccc2)cc1-c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)n1.
What is the InChIKey of 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is ZOOITNSJHAIEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42FN5O/c1-71-58-39-34-47(43-20-9-4-10-21-43)40-52(58)59-51(24-15-25-53(59)65)63-66-62(46-30-28-44(29-31-46)41-16-5-2-6-17-41)67-64(68-63)70-55-27-14-12-23-50(55)61-57(70)38-37-56-60(61)49-22-11-13-26-54(49)69(56)48-35-32-45(33-36-48)42-18-7-3-8-19-42/h2-40H,1H3.
What are the key properties of 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 916.07 g/mol, XLogP of 16.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-fluoro-2-(2-methoxy-5-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 167048563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).