14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

C60H38N4 — CID 164839327

About 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 164839327) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 164839327
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cccc5c4ccc4ccc(-c6ccc7cccc8c7c6c6cccc7c9ccccc9n8c76)cc45)n3)cccc21
• InChI: InChI=1S/C60H38N4/c1-60(2)49-24-8-6-18-45(49)54-47(23-13-25-50(54)60)59-62-57(37-14-4-3-5-15-37)61-58(63-59)44-21-11-19-40-41(44)33-30-35-28-29-38(34-48(35)40)39-32-31-36-16-10-27-52-53(36)55(39)46-22-12-20-43-42-17-7-9-26-51(42)64(52)56(43)46/h3-34H,1-2H3
• InChIKey: SGIGWRRMYYFKHW-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (CID 164839327) is 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cccc5c4ccc4ccc(-c6ccc7cccc8c7c6c6cccc7c9ccccc9n8c76)cc45)n3)cccc21.

What is the InChIKey of 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is SGIGWRRMYYFKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-60(2)49-24-8-6-18-45(49)54-47(23-13-25-50(54)60)59-62-57(37-14-4-3-5-15-37)61-58(63-59)44-21-11-19-40-41(44)33-30-35-28-29-38(34-48(35)40)39-32-31-36-16-10-27-52-53(36)55(39)46-22-12-20-43-42-17-7-9-26-51(42)64(52)56(43)46/h3-34H,1-2H3.

What are the key properties of 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 814.99 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[8-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenanthren-3-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 164839327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).