22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene

C75H57N3 — CID 121324755

About 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene

22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene (PubChem CID 121324755) has the molecular formula C75H57N3 and a molecular weight of 1000.30 g/mol. Its IUPAC name is 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene
• PubChem CID: 121324755
• Molecular Formula: C75H57N3
• Molecular Weight: 1000.30 g/mol
• Exact Mass: 999.46
• IUPAC Name: 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene
• SMILES: Cc1ccc(N2c3cc(-c4ccccc4)cc(c3)N(c3ccccc3-c3ccccc3)c3cc(c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4)cc2c3)cc1
• InChI: InChI=1S/C75H57N3/c1-50-33-37-60(38-34-50)76-61-43-57(51-21-9-5-10-22-51)45-63(47-61)77(69-31-19-17-29-65(69)53-25-13-7-14-26-53)71-49-72(68-40-36-56-42-59(75(2,3)4)41-55-35-39-67(71)74(68)73(55)56)78(70-32-20-18-30-66(70)54-27-15-8-16-28-54)64-46-58(44-62(76)48-64)52-23-11-6-12-24-52/h5-49H,1-4H3
• InChIKey: WIMGXITTWRSKEP-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.30
LogP ≤ 5	21.58
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)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene?

The IUPAC name of 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene (CID 121324755) is 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene.

What is the SMILES notation for 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene?

The canonical SMILES for 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene is Cc1ccc(N2c3cc(-c4ccccc4)cc(c3)N(c3ccccc3-c3ccccc3)c3cc(c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4)cc2c3)cc1.

What is the InChIKey of 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene?

The InChIKey is WIMGXITTWRSKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H57N3/c1-50-33-37-60(38-34-50)76-61-43-57(51-21-9-5-10-22-51)45-63(47-61)77(69-31-19-17-29-65(69)53-25-13-7-14-26-53)71-49-72(68-40-36-56-42-59(75(2,3)4)41-55-35-39-67(71)74(68)73(55)56)78(70-32-20-18-30-66(70)54-27-15-8-16-28-54)64-46-58(44-62(76)48-64)52-23-11-6-12-24-52/h5-49H,1-4H3.

What are the key properties of 22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene?

22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene has a molecular weight of 1000.30 g/mol, XLogP of 21.58, 7 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)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-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),10(30),11,13,16,18,20(28),21,23,25-tetradecaene is sourced from PubChem (CID 121324755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).