2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine

C82H97N7 — CID 136774144

About 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine

2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine (PubChem CID 136774144) has the molecular formula C82H97N7 and a molecular weight of 1180.73 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine.

Molecular Properties

• Compound Name: 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
• PubChem CID: 136774144
• Molecular Formula: C82H97N7
• Molecular Weight: 1180.73 g/mol
• Exact Mass: 1179.78
• IUPAC Name: 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5ccc(N)cc5nc2-4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C82H97N7/c1-75(2,3)50-33-46(34-51(41-50)76(4,5)6)67-60-27-28-61(84-60)68(47-35-52(77(7,8)9)42-53(36-47)78(10,11)12)63-30-32-65(86-63)70(49-39-56(81(19,20)21)44-57(40-49)82(22,23)24)72-74-73(87-59-26-25-58(83)45-66(59)88-74)71(89-72)69(64-31-29-62(67)85-64)48-37-54(79(13,14)15)43-55(38-48)80(16,17)18/h25-45,85-86H,83H2,1-24H3/b67-60-,67-62+,68-61-,68-63-,69-64+,70-65-,71-69-,72-70-
• InChIKey: FPUWKCGHLBFNCA-HXRQPXFQSA-N
• XLogP: 22.39
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.73
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine?

The IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine (CID 136774144) is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine.

What is the SMILES notation for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine?

The canonical SMILES for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5ccc(N)cc5nc2-4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine?

The InChIKey is FPUWKCGHLBFNCA-HXRQPXFQSA-N. The full InChI is InChI=1S/C82H97N7/c1-75(2,3)50-33-46(34-51(41-50)76(4,5)6)67-60-27-28-61(84-60)68(47-35-52(77(7,8)9)42-53(36-47)78(10,11)12)63-30-32-65(86-63)70(49-39-56(81(19,20)21)44-57(40-49)82(22,23)24)72-74-73(87-59-26-25-58(83)45-66(59)88-74)71(89-72)69(64-31-29-62(67)85-64)48-37-54(79(13,14)15)43-55(38-48)80(16,17)18/h25-45,85-86H,83H2,1-24H3/b67-60-,67-62+,68-61-,68-63-,69-64+,70-65-,71-69-,72-70-.

What are the key properties of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine?

2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine has a molecular weight of 1180.73 g/mol, XLogP of 22.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine is sourced from PubChem (CID 136774144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).