15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

C179H105N13S4 — CID 158562027

About 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene (PubChem CID 158562027) has the molecular formula C179H105N13S4 and a molecular weight of 2566.17 g/mol. Its IUPAC name is 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
• PubChem CID: 158562027
• Molecular Formula: C179H105N13S4
• Molecular Weight: 2566.17 g/mol
• Exact Mass: 2563.75
• IUPAC Name: 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccc6sc7ccccc7c6c5c5c6ccccc6c6ccccc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccc6sc7ccccc7c6c5c5c6ccccc6c6ccccc6c54)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6sc7ccccc7c6c5c5c6ccccc6c6ccccc6c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5sc6ccccc6c5c4c4c5ccccc5c5ccccc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C47H28N4S.2C46H27N3S.C40H23N3S/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)31-18-13-19-32(28-31)51-38-26-27-40-41(37-24-11-12-25-39(37)52-40)43(38)42-35-22-9-7-20-33(35)34-21-8-10-23-36(34)44(42)51;1-2-13-28(14-3-1)44-35-21-8-10-23-37(35)47-46(48-44)29-15-12-16-30(27-29)49-38-25-26-40-41(36-22-9-11-24-39(36)50-40)43(38)42-33-19-6-4-17-31(33)32-18-5-7-20-34(32)45(42)49;1-2-12-28(13-3-1)29-22-24-30(25-23-29)44-35-18-8-10-20-37(35)47-46(48-44)49-38-26-27-40-41(36-19-9-11-21-39(36)50-40)43(38)42-33-16-6-4-14-31(33)32-15-5-7-17-34(32)45(42)49;1-2-12-24(13-3-1)38-29-18-8-10-20-31(29)41-40(42-38)43-32-22-23-34-35(30-19-9-11-21-33(30)44-34)37(32)36-27-16-6-4-14-25(27)26-15-5-7-17-28(26)39(36)43/h1-28H;2*1-27H;1-23H
• InChIKey: HQZSHXVUEYXMGV-UHFFFAOYSA-N
• XLogP: 49.18
• TPSA: 135.73 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2566.17
LogP ≤ 5	49.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

The IUPAC name of 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene (CID 158562027) is 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccc6sc7ccccc7c6c5c5c6ccccc6c6ccccc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccc6sc7ccccc7c6c5c5c6ccccc6c6ccccc6c54)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6sc7ccccc7c6c5c5c6ccccc6c6ccccc6c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5sc6ccccc6c5c4c4c5ccccc5c5ccccc5c43)nc3ccccc23)cc1.

What is the InChIKey of 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

The InChIKey is HQZSHXVUEYXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S.2C46H27N3S.C40H23N3S/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)31-18-13-19-32(28-31)51-38-26-27-40-41(37-24-11-12-25-39(37)52-40)43(38)42-35-22-9-7-20-33(35)34-21-8-10-23-36(34)44(42)51;1-2-13-28(14-3-1)44-35-21-8-10-23-37(35)47-46(48-44)29-15-12-16-30(27-29)49-38-25-26-40-41(36-22-9-11-24-39(36)50-40)43(38)42-33-19-6-4-17-31(33)32-18-5-7-20-34(32)45(42)49;1-2-12-28(13-3-1)29-22-24-30(25-23-29)44-35-18-8-10-20-37(35)47-46(48-44)49-38-26-27-40-41(36-19-9-11-21-39(36)50-40)43(38)42-33-16-6-4-14-31(33)32-15-5-7-17-34(32)45(42)49;1-2-12-24(13-3-1)38-29-18-8-10-20-31(29)41-40(42-38)43-32-22-23-34-35(30-19-9-11-21-33(30)44-34)37(32)36-27-16-6-4-14-25(27)26-15-5-7-17-28(26)39(36)43/h1-28H;2*1-27H;1-23H.

What are the key properties of 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene has a molecular weight of 2566.17 g/mol, XLogP of 49.18, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 158562027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).