12-N',18-N'-di(dibenzofuran-3-yl)-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

C79H45N3O4 — CID 138735211

About 12-N',18-N'-di(dibenzofuran-3-yl)-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'-di(dibenzofuran-3-yl)-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 138735211) has the molecular formula C79H45N3O4 and a molecular weight of 1100.25 g/mol. Its IUPAC name is 12-N',18-N'-di(dibenzofuran-3-yl)-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'-di(dibenzofuran-3-yl)-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: 138735211
• Molecular Formula: C79H45N3O4
• Molecular Weight: 1100.25 g/mol
• Exact Mass: 1099.34
• IUPAC Name: 12-N',18-N'-di(dibenzofuran-3-yl)-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: c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C79H45N3O4/c1-3-20-46(21-4-1)80(48-38-40-53-51-25-8-15-34-66(51)83-70(53)42-48)64-44-61-75(78-72(64)56-27-10-17-36-68(56)86-78)74-60(79(61)58-30-12-14-33-63(58)82-62-32-13-7-24-50(62)55-29-19-31-59(79)76(55)82)45-65(77-73(74)57-28-11-18-37-69(57)85-77)81(47-22-5-2-6-23-47)49-39-41-54-52-26-9-16-35-67(52)84-71(54)43-49/h1-45H
• InChIKey: NVXKELIGNUNPRG-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.25
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-N',18-N'-di(dibenzofuran-3-yl)-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'-di(dibenzofuran-3-yl)-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 138735211) is 12-N',18-N'-di(dibenzofuran-3-yl)-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'-di(dibenzofuran-3-yl)-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'-di(dibenzofuran-3-yl)-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 c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 12-N',18-N'-di(dibenzofuran-3-yl)-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 NVXKELIGNUNPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H45N3O4/c1-3-20-46(21-4-1)80(48-38-40-53-51-25-8-15-34-66(51)83-70(53)42-48)64-44-61-75(78-72(64)56-27-10-17-36-68(56)86-78)74-60(79(61)58-30-12-14-33-63(58)82-62-32-13-7-24-50(62)55-29-19-31-59(79)76(55)82)45-65(77-73(74)57-28-11-18-37-69(57)85-77)81(47-22-5-2-6-23-47)49-39-41-54-52-26-9-16-35-67(52)84-71(54)43-49/h1-45H.

What are the key properties of 12-N',18-N'-di(dibenzofuran-3-yl)-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'-di(dibenzofuran-3-yl)-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 1100.25 g/mol, XLogP of 22.00, 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'-di(dibenzofuran-3-yl)-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 138735211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).