3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

C52H31N7 — CID 164839328

About 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 164839328) has the molecular formula C52H31N7 and a molecular weight of 753.87 g/mol. Its IUPAC name is 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 164839328
• Molecular Formula: C52H31N7
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.26
• IUPAC Name: 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5n5c6cccc7cccc(c3c45)c76)n2)cc1
• InChI: InChI=1S/C52H31N7/c1-5-16-33(17-6-1)47-53-48(34-18-7-2-8-19-34)56-51(55-47)40-31-30-38-37-26-15-28-41(45(37)59-42-29-14-25-32-24-13-27-39(43(32)42)44(40)46(38)59)52-57-49(35-20-9-3-10-21-35)54-50(58-52)36-22-11-4-12-23-36/h1-31H
• InChIKey: CDFPVJYJYOZZFN-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 81.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (CID 164839328) is 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5n5c6cccc7cccc(c3c45)c76)n2)cc1.

What is the InChIKey of 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is CDFPVJYJYOZZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N7/c1-5-16-33(17-6-1)47-53-48(34-18-7-2-8-19-34)56-51(55-47)40-31-30-38-37-26-15-28-41(45(37)59-42-29-14-25-32-24-13-27-39(43(32)42)44(40)46(38)59)52-57-49(35-20-9-3-10-21-35)54-50(58-52)36-22-11-4-12-23-36/h1-31H.

What are the key properties of 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 753.87 g/mol, XLogP of 12.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 164839328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).