22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene

C61H63N3 — CID 144730467

About 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene

22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene (PubChem CID 144730467) has the molecular formula C61H63N3 and a molecular weight of 838.20 g/mol. Its IUPAC name is 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene
• PubChem CID: 144730467
• Molecular Formula: C61H63N3
• Molecular Weight: 838.20 g/mol
• Exact Mass: 837.50
• IUPAC Name: 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene
• SMILES: Cc1ccc(N2c3cccc(c3)N(c3c(C)c(C)c(C)c(C)c3C)c3cc(c4ccc5cc(C(C)(C)C)cc6ccc3c4c56)N(c3c(C)c(C)c(C)c(C)c3C)C3=CC=CC2C3)cc1
• InChI: InChI=1S/C61H63N3/c1-34-21-25-48(26-22-34)62-49-17-15-19-51(31-49)63(59-41(8)37(4)35(2)38(5)42(59)9)55-33-56(54-28-24-46-30-47(61(12,13)14)29-45-23-27-53(55)58(54)57(45)46)64(52-20-16-18-50(62)32-52)60-43(10)39(6)36(3)40(7)44(60)11/h15-31,33,50H,32H2,1-14H3
• InChIKey: YVVXDUZWYDMWDO-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.20
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene?

The IUPAC name of 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene (CID 144730467) is 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene.

What is the SMILES notation for 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene?

The canonical SMILES for 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene is Cc1ccc(N2c3cccc(c3)N(c3c(C)c(C)c(C)c(C)c3C)c3cc(c4ccc5cc(C(C)(C)C)cc6ccc3c4c56)N(c3c(C)c(C)c(C)c(C)c3C)C3=CC=CC2C3)cc1.

What is the InChIKey of 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene?

The InChIKey is YVVXDUZWYDMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63N3/c1-34-21-25-48(26-22-34)62-49-17-15-19-51(31-49)63(59-41(8)37(4)35(2)38(5)42(59)9)55-33-56(54-28-24-46-30-47(61(12,13)14)29-45-23-27-53(55)58(54)57(45)46)64(52-20-16-18-50(62)32-52)60-43(10)39(6)36(3)40(7)44(60)11/h15-31,33,50H,32H2,1-14H3.

What are the key properties of 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene?

22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene has a molecular weight of 838.20 g/mol, XLogP of 17.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 144730467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).