12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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

C75H57N3O2 — CID 138735302

About 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-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 138735302) has the molecular formula C75H57N3O2 and a molecular weight of 1032.30 g/mol. Its IUPAC name is 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-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: 138735302
• Molecular Formula: C75H57N3O2
• Molecular Weight: 1032.30 g/mol
• Exact Mass: 1031.45
• IUPAC Name: 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C75H57N3O2/c1-73(2,3)46-36-40-50(41-37-46)76(48-22-9-7-10-23-48)62-44-59-69(72-66(62)54-27-14-19-34-64(54)80-72)68-58(75(59)56-30-16-18-33-61(56)78-60-32-17-13-26-52(60)53-29-21-31-57(75)70(53)78)45-63(71-67(68)55-28-15-20-35-65(55)79-71)77(49-24-11-8-12-25-49)51-42-38-47(39-43-51)74(4,5)6/h7-45H,1-6H3
• InChIKey: QTVJNMXSTPDINZ-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.30
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-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 138735302) is 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-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'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-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 CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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 QTVJNMXSTPDINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H57N3O2/c1-73(2,3)46-36-40-50(41-37-46)76(48-22-9-7-10-23-48)62-44-59-69(72-66(62)54-27-14-19-34-64(54)80-72)68-58(75(59)56-30-16-18-33-61(56)78-60-32-17-13-26-52(60)53-29-21-31-57(75)70(53)78)45-63(71-67(68)55-28-15-20-35-65(55)79-71)77(49-24-11-8-12-25-49)51-42-38-47(39-43-51)74(4,5)6/h7-45H,1-6H3.

What are the key properties of 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-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 1032.30 g/mol, XLogP of 20.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-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-13,15'-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 138735302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).