12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine

C72H52N2O5 — CID 163892930

About 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine

12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine (PubChem CID 163892930) has the molecular formula C72H52N2O5 and a molecular weight of 1025.22 g/mol. Its IUPAC name is 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine.

Molecular Properties

• Compound Name: 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine
• PubChem CID: 163892930
• Molecular Formula: C72H52N2O5
• Molecular Weight: 1025.22 g/mol
• Exact Mass: 1024.39
• IUPAC Name: 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine
• SMILES: CC(C)(C)c1ccc(N(c2cccc3c2oc2ccccc23)c2cc3c4ccoc4c4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)c5c6ccccc6oc5c4c3c3oc4ccccc4c23)cc1
• InChI: InChI=1S/C72H52N2O5/c1-71(2,3)41-29-33-43(34-30-41)73(54-23-15-21-47-45-17-7-11-25-58(45)76-67(47)54)56-39-52-49-37-38-75-66(49)53-40-57(63-51-20-10-14-28-61(51)79-70(63)65(53)64(52)69-62(56)50-19-9-13-27-60(50)78-69)74(44-35-31-42(32-36-44)72(4,5)6)55-24-16-22-48-46-18-8-12-26-59(46)77-68(48)55/h7-40H,1-6H3
• InChIKey: QDCXFVBVDKRXOA-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 72.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.22
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine?

The IUPAC name of 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine (CID 163892930) is 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine.

What is the SMILES notation for 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine?

The canonical SMILES for 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine is CC(C)(C)c1ccc(N(c2cccc3c2oc2ccccc23)c2cc3c4ccoc4c4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)c5c6ccccc6oc5c4c3c3oc4ccccc4c23)cc1.

What is the InChIKey of 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine?

The InChIKey is QDCXFVBVDKRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2O5/c1-71(2,3)41-29-33-43(34-30-41)73(54-23-15-21-47-45-17-7-11-25-58(45)76-67(47)54)56-39-52-49-37-38-75-66(49)53-40-57(63-51-20-10-14-28-61(51)79-70(63)65(53)64(52)69-62(56)50-19-9-13-27-60(50)78-69)74(44-35-31-42(32-36-44)72(4,5)6)55-24-16-22-48-46-18-8-12-26-59(46)77-68(48)55/h7-40H,1-6H3.

What are the key properties of 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine?

12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine has a molecular weight of 1025.22 g/mol, XLogP of 21.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,22-N-bis(4-tert-butylphenyl)-12-N,22-N-di(dibenzofuran-4-yl)-4,16,30-trioxaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.023,31.024,29]hentriaconta-1(31),2,5,7,9,11,13,15(19),17,20,22,24,26,28-tetradecaene-12,22-diamine is sourced from PubChem (CID 163892930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).