5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene

C61H47N5 — CID 177086954

About 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene

5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene (PubChem CID 177086954) has the molecular formula C61H47N5 and a molecular weight of 850.08 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene
• PubChem CID: 177086954
• Molecular Formula: C61H47N5
• Molecular Weight: 850.08 g/mol
• Exact Mass: 849.38
• IUPAC Name: 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccccc1)c1ccccc1n2-c1nc(-c2cccc(-c3cccc4ccccc34)c2)nc(-c2ccc3ccccc3c2)n1
• InChI: InChI=1S/C61H47N5/c1-60(2)30-31-61(3,4)52-37-56-48(34-51(52)60)50-36-55-49(35-54(50)65(56)44-22-6-5-7-23-44)47-25-12-13-27-53(47)66(55)59-63-57(62-58(64-59)43-29-28-38-16-8-9-18-40(38)32-43)42-21-14-20-41(33-42)46-26-15-19-39-17-10-11-24-45(39)46/h5-29,32-37H,30-31H2,1-4H3
• InChIKey: QETPQAKARMJVCS-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.08
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene?

The IUPAC name of 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene (CID 177086954) is 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene.

What is the SMILES notation for 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene?

The canonical SMILES for 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccccc1)c1ccccc1n2-c1nc(-c2cccc(-c3cccc4ccccc34)c2)nc(-c2ccc3ccccc3c2)n1.

What is the InChIKey of 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene?

The InChIKey is QETPQAKARMJVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N5/c1-60(2)30-31-61(3,4)52-37-56-48(34-51(52)60)50-36-55-49(35-54(50)65(56)44-22-6-5-7-23-44)47-25-12-13-27-53(47)66(55)59-63-57(62-58(64-59)43-29-28-38-16-8-9-18-40(38)32-43)42-21-14-20-41(33-42)46-26-15-19-39-17-10-11-24-45(39)46/h5-29,32-37H,30-31H2,1-4H3.

What are the key properties of 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene?

5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene has a molecular weight of 850.08 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene is sourced from PubChem (CID 177086954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).