12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine

C82H72N4O2 — CID 138735565

About 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine

12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine (PubChem CID 138735565) has the molecular formula C82H72N4O2 and a molecular weight of 1145.50 g/mol. Its IUPAC name is 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine.

Molecular Properties

• Compound Name: 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine
• PubChem CID: 138735565
• Molecular Formula: C82H72N4O2
• Molecular Weight: 1145.50 g/mol
• Exact Mass: 1144.57
• IUPAC Name: 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ncccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C82H72N4O2/c1-78(2,3)49-30-38-53(39-31-49)84(54-40-32-50(33-41-54)79(4,5)6)67-47-64-73(76-70(67)60-24-20-46-83-77(60)88-76)72-63(82(64)61-25-15-17-28-66(61)86-65-27-16-13-21-57(65)58-23-19-26-62(82)74(58)86)48-68(75-71(72)59-22-14-18-29-69(59)87-75)85(55-42-34-51(35-43-55)80(7,8)9)56-44-36-52(37-45-56)81(10,11)12/h13-48H,1-12H3
• InChIKey: HHPKUAYWBNRQNO-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 50.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.50
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine?

The IUPAC name of 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine (CID 138735565) is 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine.

What is the SMILES notation for 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine?

The canonical SMILES for 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ncccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine?

The InChIKey is HHPKUAYWBNRQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H72N4O2/c1-78(2,3)49-30-38-53(39-31-49)84(54-40-32-50(33-41-54)79(4,5)6)67-47-64-73(76-70(67)60-24-20-46-83-77(60)88-76)72-63(82(64)61-25-15-17-28-66(61)86-65-27-16-13-21-57(65)58-23-19-26-62(82)74(58)86)48-68(75-71(72)59-22-14-18-29-69(59)87-75)85(55-42-34-51(35-43-55)80(7,8)9)56-44-36-52(37-45-56)81(10,11)12/h13-48H,1-12H3.

What are the key properties of 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine?

12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine has a molecular weight of 1145.50 g/mol, XLogP of 22.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N',12-N',18-N',18-N'-tetrakis(4-tert-butylphenyl)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-dioxa-24-azaheptacyclo[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(25),21,23-dodecaene]-12',18'-diamine is sourced from PubChem (CID 138735565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).