9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C53H46N4OS — CID 159416306

About 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 159416306) has the molecular formula C53H46N4OS and a molecular weight of 787.05 g/mol. Its IUPAC name is 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 159416306
• Molecular Formula: C53H46N4OS
• Molecular Weight: 787.05 g/mol
• Exact Mass: 786.34
• IUPAC Name: 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)cc(-n2c3ccccc3c3c4c5ccccc5oc4c4sc5ccccc5c4c32)c1
• InChI: InChI=1S/C53H46N4OS/c1-4-13-40-37(10-1)43-44-38-11-2-5-14-41(38)58-47(44)48-45(39-12-3-6-15-42(39)59-48)46(43)57(40)36-9-7-8-35(22-36)49-54-50(52-23-29-16-30(24-52)18-31(17-29)25-52)56-51(55-49)53-26-32-19-33(27-53)21-34(20-32)28-53/h1-15,22,29-34H,16-21,23-28H2
• InChIKey: XJLOGKGWDZQXNT-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.05
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 159416306) is 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)cc(-n2c3ccccc3c3c4c5ccccc5oc4c4sc5ccccc5c4c32)c1.

What is the InChIKey of 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is XJLOGKGWDZQXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4OS/c1-4-13-40-37(10-1)43-44-38-11-2-5-14-41(38)58-47(44)48-45(39-12-3-6-15-42(39)59-48)46(43)57(40)36-9-7-8-35(22-36)49-54-50(52-23-29-16-30(24-52)18-31(17-29)25-52)56-51(55-49)53-26-32-19-33(27-53)21-34(20-32)28-53/h1-15,22,29-34H,16-21,23-28H2.

What are the key properties of 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 787.05 g/mol, XLogP of 13.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 159416306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).