9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene

C59H33F2N5S — CID 118634449

IUPAC9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-n4c5ccccc5c5c4c4sc6ccccc6c4c4c6c7ccccc7c7ccccc7c6n(-c6ccccc6)c45)cc3)n2)cc1
InChIInChI=1S/C59H33F2N5S/c60-37-28-22-34(23-29-37)57-62-58(35-24-30-38(61)31-25-35)64-59(63-57)36-26-32-40(33-27-36)65-47-20-10-8-18-45(47)51-54-52(50-46-19-9-11-21-48(46)67-56(50)55(51)65)49-43-16-6-4-14-41(43)42-15-5-7-17-44(42)53(49)66(54)39-12-2-1-3-13-39/h1-33H
InChIKeyWKIAUKMNHRZMNA-UHFFFAOYSA-N
MW882.01 g/mol
LogP16.02
Rot. Bonds5

About 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene

9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene (PubChem CID 118634449) has the molecular formula C59H33F2N5S and a molecular weight of 882.01 g/mol. Its IUPAC name is 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene.

Molecular Properties

Compound Name9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
PubChem CID118634449
Molecular FormulaC59H33F2N5S
Molecular Weight882.01 g/mol
Exact Mass881.24
IUPAC Name9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-n4c5ccccc5c5c4c4sc6ccccc6c4c4c6c7ccccc7c7ccccc7c6n(-c6ccccc6)c45)cc3)n2)cc1
InChIInChI=1S/C59H33F2N5S/c60-37-28-22-34(23-29-37)57-62-58(35-24-30-38(61)31-25-35)64-59(63-57)36-26-32-40(33-27-36)65-47-20-10-8-18-45(47)51-54-52(50-46-19-9-11-21-48(46)67-56(50)55(51)65)49-43-16-6-4-14-41(43)42-15-5-7-17-44(42)53(49)66(54)39-12-2-1-3-13-39/h1-33H
InChIKeyWKIAUKMNHRZMNA-UHFFFAOYSA-N
XLogP16.02
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.01
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene?
The IUPAC name of 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene (CID 118634449) is 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene.
What is the SMILES notation for 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene?
The canonical SMILES for 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-n4c5ccccc5c5c4c4sc6ccccc6c4c4c6c7ccccc7c7ccccc7c6n(-c6ccccc6)c45)cc3)n2)cc1.
What is the InChIKey of 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene?
The InChIKey is WKIAUKMNHRZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33F2N5S/c60-37-28-22-34(23-29-37)57-62-58(35-24-30-38(61)31-25-35)64-59(63-57)36-26-32-40(33-27-36)65-47-20-10-8-18-45(47)51-54-52(50-46-19-9-11-21-48(46)67-56(50)55(51)65)49-43-16-6-4-14-41(43)42-15-5-7-17-44(42)53(49)66(54)39-12-2-1-3-13-39/h1-33H.
What are the key properties of 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene?
9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene has a molecular weight of 882.01 g/mol, XLogP of 16.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene is sourced from PubChem (CID 118634449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).