15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine

C78H57N3O — CID 138735274

About 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine

15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine (PubChem CID 138735274) has the molecular formula C78H57N3O and a molecular weight of 1052.33 g/mol. Its IUPAC name is 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine.

Molecular Properties

• Compound Name: 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine
• PubChem CID: 138735274
• Molecular Formula: C78H57N3O
• Molecular Weight: 1052.33 g/mol
• Exact Mass: 1051.45
• IUPAC Name: 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2cc3c(c4c2C(C)(C)c2c-4ccc4ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C)cc4C)c4oc5ccccc5c24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c(C)c1
• InChI: InChI=1S/C78H57N3O/c1-46-36-40-62(48(3)42-46)79(51-23-9-7-10-24-51)66-44-60-71(69-57-39-38-50-22-13-14-27-53(50)73(57)77(5,6)74(66)69)72-61(78(60)58-31-17-19-34-65(58)81-64-33-18-15-28-54(64)55-30-21-32-59(78)75(55)81)45-67(76-70(72)56-29-16-20-35-68(56)82-76)80(52-25-11-8-12-26-52)63-41-37-47(2)43-49(63)4/h7-45H,1-6H3
• InChIKey: WMUVDBSKJOSYNF-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.33
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?

The IUPAC name of 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine (CID 138735274) is 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine.

What is the SMILES notation for 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?

The canonical SMILES for 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine is Cc1ccc(N(c2ccccc2)c2cc3c(c4c2C(C)(C)c2c-4ccc4ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C)cc4C)c4oc5ccccc5c24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c(C)c1.

What is the InChIKey of 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?

The InChIKey is WMUVDBSKJOSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H57N3O/c1-46-36-40-62(48(3)42-46)79(51-23-9-7-10-24-51)66-44-60-71(69-57-39-38-50-22-13-14-27-53(50)73(57)77(5,6)74(66)69)72-61(78(60)58-31-17-19-34-65(58)81-64-33-18-15-28-54(64)55-30-21-32-59(78)75(55)81)45-67(76-70(72)56-29-16-20-35-68(56)82-76)80(52-25-11-8-12-26-52)63-41-37-47(2)43-49(63)4/h7-45H,1-6H3.

What are the key properties of 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?

15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine has a molecular weight of 1052.33 g/mol, XLogP of 20.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine is sourced from PubChem (CID 138735274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).