18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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

C86H61N3O2 — CID 138735734

About 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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

18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 138735734) has the molecular formula C86H61N3O2 and a molecular weight of 1168.45 g/mol. Its IUPAC name is 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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: 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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: 138735734
• Molecular Formula: C86H61N3O2
• Molecular Weight: 1168.45 g/mol
• Exact Mass: 1167.48
• IUPAC Name: 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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: CCc1ccccc1-c1cccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4cccc5c4C(C)(C)c4ccccc4-5)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c1CC
• InChI: InChI=1S/C86H61N3O2/c1-5-52-28-13-14-33-56(52)57-38-26-46-69(55(57)6-2)87(53-29-9-7-10-30-53)74-51-67-79(78-63-37-18-24-49-76(63)90-83(74)78)80-68(86(67)65-42-20-22-45-71(65)89-70-44-21-16-35-59(70)61-40-25-43-66(86)82(61)89)50-73(77-62-36-17-23-48-75(62)91-84(77)80)88(54-31-11-8-12-32-54)72-47-27-39-60-58-34-15-19-41-64(58)85(3,4)81(60)72/h7-51H,5-6H2,1-4H3
• InChIKey: ORSIRIBWPHGXBD-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.45
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 138735734) is 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 CCc1ccccc1-c1cccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4cccc5c4C(C)(C)c4ccccc4-5)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c1CC.

What is the InChIKey of 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 ORSIRIBWPHGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H61N3O2/c1-5-52-28-13-14-33-56(52)57-38-26-46-69(55(57)6-2)87(53-29-9-7-10-30-53)74-51-67-79(78-63-37-18-24-49-76(63)90-83(74)78)80-68(86(67)65-42-20-22-45-71(65)89-70-44-21-16-35-59(70)61-40-25-43-66(86)82(61)89)50-73(77-62-36-17-23-48-75(62)91-84(77)80)88(54-31-11-8-12-32-54)72-47-27-39-60-58-34-15-19-41-64(58)85(3,4)81(60)72/h7-51H,5-6H2,1-4H3.

What are the key properties of 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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?

18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 1168.45 g/mol, XLogP of 23.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N'-(9,9-dimethylfluoren-1-yl)-12-N'-[2-ethyl-3-(2-ethylphenyl)phenyl]-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 138735734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).