6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C47H29N5S — CID 176627610

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627610) has the molecular formula C47H29N5S and a molecular weight of 695.85 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627610
• Molecular Formula: C47H29N5S
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.21
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4cccc6c7c8ccccc8n(-c8ccccc8)c7n-5c46)cc3)n2)cc1
• InChI: InChI=1S/C47H29N5S/c1-4-14-31(15-5-1)44-48-45(32-16-6-2-7-17-32)50-46(49-44)33-28-26-30(27-29-33)35-21-12-24-39-43(35)53-40-25-13-22-37-41-36-20-10-11-23-38(36)51(34-18-8-3-9-19-34)47(41)52(39)42(37)40/h1-29H
• InChIKey: LZWMXCQVIXPNIG-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627610) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4cccc6c7c8ccccc8n(-c8ccccc8)c7n-5c46)cc3)n2)cc1.

What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is LZWMXCQVIXPNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S/c1-4-14-31(15-5-1)44-48-45(32-16-6-2-7-17-32)50-46(49-44)33-28-26-30(27-29-33)35-21-12-24-39-43(35)53-40-25-13-22-37-41-36-20-10-11-23-38(36)51(34-18-8-3-9-19-34)47(41)52(39)42(37)40/h1-29H.

What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 695.85 g/mol, XLogP of 12.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).