25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine

C69H54N2O2 — CID 121430777

About 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine

25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine (PubChem CID 121430777) has the molecular formula C69H54N2O2 and a molecular weight of 943.20 g/mol. Its IUPAC name is 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine.

Molecular Properties

• Compound Name: 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
• PubChem CID: 121430777
• Molecular Formula: C69H54N2O2
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.42
• IUPAC Name: 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
• SMILES: CC(C)(C)C1(C(C)(C)C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccc(N(c3ccccc3)c3cccc4c3oc3ccccc34)cc1c1ccccc21
• InChI: InChI=1S/C69H54N2O2/c1-67(2,3)69(68(4,5)6)56-42-59(71(44-25-11-8-12-26-44)58-36-22-34-54-49-30-18-20-38-61(49)73-66(54)58)47-28-14-16-32-51(47)62(56)63-50-31-15-13-27-46(50)55-41-45(39-40-52(55)64(63)69)70(43-23-9-7-10-24-43)57-35-21-33-53-48-29-17-19-37-60(48)72-65(53)57/h7-42H,1-6H3
• InChIKey: YOTWHDFWHLDISD-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

The IUPAC name of 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine (CID 121430777) is 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine.

What is the SMILES notation for 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

The canonical SMILES for 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine is CC(C)(C)C1(C(C)(C)C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccc(N(c3ccccc3)c3cccc4c3oc3ccccc34)cc1c1ccccc21.

What is the InChIKey of 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

The InChIKey is YOTWHDFWHLDISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N2O2/c1-67(2,3)69(68(4,5)6)56-42-59(71(44-25-11-8-12-26-44)58-36-22-34-54-49-30-18-20-38-61(49)73-66(54)58)47-28-14-16-32-51(47)62(56)63-50-31-15-13-27-46(50)55-41-45(39-40-52(55)64(63)69)70(43-23-9-7-10-24-43)57-35-21-33-53-48-29-17-19-37-60(48)72-65(53)57/h7-42H,1-6H3.

What are the key properties of 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine has a molecular weight of 943.20 g/mol, XLogP of 20.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine is sourced from PubChem (CID 121430777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).