9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine

C79H53N3O2 — CID 138651824

About 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine

9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine (PubChem CID 138651824) has the molecular formula C79H53N3O2 and a molecular weight of 1076.31 g/mol. Its IUPAC name is 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine.

Molecular Properties

• Compound Name: 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine
• PubChem CID: 138651824
• Molecular Formula: C79H53N3O2
• Molecular Weight: 1076.31 g/mol
• Exact Mass: 1075.41
• IUPAC Name: 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine
• SMILES: Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C)cc4C)c4cccc5c4oc4ccccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2ccccc23)c(C)c1
• InChI: InChI=1S/C79H53N3O2/c1-46-38-40-64(48(3)42-46)80(68-34-18-28-58-53-23-10-15-36-72(53)83-77(58)68)70-44-62-74(55-25-7-5-20-50(55)70)75-56-26-8-6-21-51(56)71(81(65-41-39-47(2)43-49(65)4)69-35-19-29-59-54-24-11-16-37-73(54)84-78(59)69)45-63(75)79(62)60-30-12-14-33-67(60)82-66-32-13-9-22-52(66)57-27-17-31-61(79)76(57)82/h5-45H,1-4H3
• InChIKey: MTPKVWBALRSPNT-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.31
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine?

The IUPAC name of 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine (CID 138651824) is 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine.

What is the SMILES notation for 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine?

The canonical SMILES for 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine is Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C)cc4C)c4cccc5c4oc4ccccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2ccccc23)c(C)c1.

What is the InChIKey of 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine?

The InChIKey is MTPKVWBALRSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H53N3O2/c1-46-38-40-64(48(3)42-46)80(68-34-18-28-58-53-23-10-15-36-72(53)83-77(58)68)70-44-62-74(55-25-7-5-20-50(55)70)75-56-26-8-6-21-51(56)71(81(65-41-39-47(2)43-49(65)4)69-35-19-29-59-54-24-11-16-37-73(54)84-78(59)69)45-63(75)79(62)60-30-12-14-33-67(60)82-66-32-13-9-22-52(66)57-27-17-31-61(79)76(57)82/h5-45H,1-4H3.

What are the key properties of 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine?

9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine has a molecular weight of 1076.31 g/mol, XLogP of 21.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(2,4-dimethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine is sourced from PubChem (CID 138651824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).