13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C100H62N10S2 — CID 159260766

About 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 159260766) has the molecular formula C100H62N10S2 and a molecular weight of 1467.80 g/mol. Its IUPAC name is 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 159260766
• Molecular Formula: C100H62N10S2
• Molecular Weight: 1467.80 g/mol
• Exact Mass: 1466.46
• IUPAC Name: 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)c6sc7cc8ccccc8cc7c6n5)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccc7ccccc7c6c5n4)cc3)n2)cc1
• InChI: InChI=1S/C59H37N5S.C41H25N5S/c1-4-12-38(13-5-1)41-20-26-44(27-21-41)53-55-54(51-36-49-18-10-11-19-50(49)37-52(51)65-55)61-56(60-53)45-32-34-48(35-33-45)59-63-57(46-28-22-42(23-29-46)39-14-6-2-7-15-39)62-58(64-59)47-30-24-43(25-31-47)40-16-8-3-9-17-40;1-4-13-27(14-5-1)35-37-36(34-32-19-11-10-12-26(32)24-25-33(34)47-37)43-38(42-35)30-20-22-31(23-21-30)41-45-39(28-15-6-2-7-16-28)44-40(46-41)29-17-8-3-9-18-29/h1-37H;1-25H
• InChIKey: KWMABOXXTYJQLU-UHFFFAOYSA-N
• XLogP: 26.04
• TPSA: 128.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.80
LogP ≤ 5	26.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 159260766) is 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)c6sc7cc8ccccc8cc7c6n5)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccc7ccccc7c6c5n4)cc3)n2)cc1.

What is the InChIKey of 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is KWMABOXXTYJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5S.C41H25N5S/c1-4-12-38(13-5-1)41-20-26-44(27-21-41)53-55-54(51-36-49-18-10-11-19-50(49)37-52(51)65-55)61-56(60-53)45-32-34-48(35-33-45)59-63-57(46-28-22-42(23-29-46)39-14-6-2-7-15-39)62-58(64-59)47-30-24-43(25-31-47)40-16-8-3-9-17-40;1-4-13-27(14-5-1)35-37-36(34-32-19-11-10-12-26(32)24-25-33(34)47-37)43-38(42-35)30-20-22-31(23-21-30)41-45-39(28-15-6-2-7-16-28)44-40(46-41)29-17-8-3-9-18-29/h1-37H;1-25H.

What are the key properties of 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 1467.80 g/mol, XLogP of 26.04, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 159260766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).