5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene

C52H31N7 — CID 164839377

About 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene

5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene (PubChem CID 164839377) has the molecular formula C52H31N7 and a molecular weight of 753.87 g/mol. Its IUPAC name is 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene.

Molecular Properties

• Compound Name: 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene
• PubChem CID: 164839377
• Molecular Formula: C52H31N7
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.26
• IUPAC Name: 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1
• InChI: InChI=1S/C52H31N7/c1-5-15-32(16-6-1)47-53-48(33-17-7-2-8-18-33)56-51(55-47)36-27-30-43-42(31-36)40-25-13-24-39-38-28-29-41(37-23-14-26-44(45(37)38)59(43)46(39)40)52-57-49(34-19-9-3-10-20-34)54-50(58-52)35-21-11-4-12-22-35/h1-31H
• InChIKey: KISVBEMNPJAMAK-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 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

The IUPAC name of 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene (CID 164839377) is 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene.

What is the SMILES notation for 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

The canonical SMILES for 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.

What is the InChIKey of 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

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

What are the key properties of 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-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 5,16-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),3,5,8,10,12(22),13(23),14,16,18,20-undecaene is sourced from PubChem (CID 164839377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).