2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol

C63H40FN5O — CID 167048565

IUPAC2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol
SMILESOc1ccc(-c2ccccc2)cc1-c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)n1
InChIInChI=1S/C63H40FN5O/c64-52-24-14-23-50(58(52)51-39-46(33-38-57(51)70)42-19-8-3-9-20-42)62-65-61(45-29-27-43(28-30-45)40-15-4-1-5-16-40)66-63(67-62)69-54-26-13-11-22-49(54)60-56(69)37-36-55-59(60)48-21-10-12-25-53(48)68(55)47-34-31-44(32-35-47)41-17-6-2-7-18-41/h1-39,70H
InChIKeyWZPKORWRBZXRED-UHFFFAOYSA-N
MW902.05 g/mol
LogP15.91
Rot. Bonds8

About 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol

2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol (PubChem CID 167048565) has the molecular formula C63H40FN5O and a molecular weight of 902.05 g/mol. Its IUPAC name is 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol.

Molecular Properties

Compound Name2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol
PubChem CID167048565
Molecular FormulaC63H40FN5O
Molecular Weight902.05 g/mol
Exact Mass901.32
IUPAC Name2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol
SMILESOc1ccc(-c2ccccc2)cc1-c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)n1
InChIInChI=1S/C63H40FN5O/c64-52-24-14-23-50(58(52)51-39-46(33-38-57(51)70)42-19-8-3-9-20-42)62-65-61(45-29-27-43(28-30-45)40-15-4-1-5-16-40)66-63(67-62)69-54-26-13-11-22-49(54)60-56(69)37-36-55-59(60)48-21-10-12-25-53(48)68(55)47-34-31-44(32-35-47)41-17-6-2-7-18-41/h1-39,70H
InChIKeyWZPKORWRBZXRED-UHFFFAOYSA-N
XLogP15.91
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.05
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol?
The IUPAC name of 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol (CID 167048565) is 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol.
What is the SMILES notation for 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol?
The canonical SMILES for 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol is Oc1ccc(-c2ccccc2)cc1-c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)n1.
What is the InChIKey of 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol?
The InChIKey is WZPKORWRBZXRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40FN5O/c64-52-24-14-23-50(58(52)51-39-46(33-38-57(51)70)42-19-8-3-9-20-42)62-65-61(45-29-27-43(28-30-45)40-15-4-1-5-16-40)66-63(67-62)69-54-26-13-11-22-49(54)60-56(69)37-36-55-59(60)48-21-10-12-25-53(48)68(55)47-34-31-44(32-35-47)41-17-6-2-7-18-41/h1-39,70H.
What are the key properties of 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol?
2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol has a molecular weight of 902.05 g/mol, XLogP of 15.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[4-(4-phenylphenyl)-6-[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-nonaen-9-yl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenol is sourced from PubChem (CID 167048565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).