12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine

C75H59N5O2 — CID 138735233

About 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine

12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine (PubChem CID 138735233) has the molecular formula C75H59N5O2 and a molecular weight of 1062.33 g/mol. Its IUPAC name is 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine.

Molecular Properties

• Compound Name: 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
• PubChem CID: 138735233
• Molecular Formula: C75H59N5O2
• Molecular Weight: 1062.33 g/mol
• Exact Mass: 1061.47
• IUPAC Name: 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
• SMILES: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)nc1
• InChI: InChI=1S/C75H59N5O2/c1-44-28-38-64(76-42-44)78(48-34-30-46(31-35-48)73(3,4)5)60-40-57-69(72-66(60)52-19-10-15-26-62(52)82-72)68-56(75(57)54-22-12-14-25-59(54)80-58-24-13-9-18-50(58)51-21-17-23-55(75)70(51)80)41-61(71-67(68)53-20-11-16-27-63(53)81-71)79(65-39-29-45(2)43-77-65)49-36-32-47(33-37-49)74(6,7)8/h9-43H,1-8H3
• InChIKey: CXNRCFNWWHWTGJ-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 63.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.33
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The IUPAC name of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine (CID 138735233) is 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine.

What is the SMILES notation for 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The canonical SMILES for 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)nc1.

What is the InChIKey of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The InChIKey is CXNRCFNWWHWTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H59N5O2/c1-44-28-38-64(76-42-44)78(48-34-30-46(31-35-48)73(3,4)5)60-40-57-69(72-66(60)52-19-10-15-26-62(52)82-72)68-56(75(57)54-22-12-14-25-59(54)80-58-24-13-9-18-50(58)51-21-17-23-55(75)70(51)80)41-61(71-67(68)53-20-11-16-27-63(53)81-71)79(65-39-29-45(2)43-77-65)49-36-32-47(33-37-49)74(6,7)8/h9-43H,1-8H3.

What are the key properties of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine has a molecular weight of 1062.33 g/mol, XLogP of 20.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-bis(5-methyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine is sourced from PubChem (CID 138735233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).