5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine

C96H69N3O3 — CID 146209811

About 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine

5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine (PubChem CID 146209811) has the molecular formula C96H69N3O3 and a molecular weight of 1312.63 g/mol. Its IUPAC name is 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine.

Molecular Properties

• Compound Name: 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
• PubChem CID: 146209811
• Molecular Formula: C96H69N3O3
• Molecular Weight: 1312.63 g/mol
• Exact Mass: 1311.53
• IUPAC Name: 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
• SMILES: Cc1ccccc1N(c1ccc2c(c1)C1(c3ccccc3N3c4ccccc4Oc4cccc1c43)c1cc(N(c3ccc4oc5ccc6c(c5c4c3)C(C)(C)c3ccccc3-6)c3ccccc3C)c3c(c1-2)C(C)(C)c1ccccc1-3)c1ccc2oc3ccc4c(c3c2c1)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C96H69N3O3/c1-54-24-9-18-34-74(54)97(56-41-46-79-65(50-56)87-82(100-79)48-44-61-59-26-11-14-29-67(59)93(3,4)89(61)87)58-40-43-64-72(52-58)96(70-32-17-20-36-76(70)99-77-37-21-22-38-81(77)102-84-39-23-33-71(96)92(84)99)73-53-78(86-63-28-13-16-31-69(63)95(7,8)91(86)85(64)73)98(75-35-19-10-25-55(75)2)57-42-47-80-66(51-57)88-83(101-80)49-45-62-60-27-12-15-30-68(60)94(5,6)90(62)88/h9-53H,1-8H3
• InChIKey: UPTNIUGKDSSCOP-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 45.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.63
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

The IUPAC name of 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine (CID 146209811) is 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine.

What is the SMILES notation for 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

The canonical SMILES for 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine is Cc1ccccc1N(c1ccc2c(c1)C1(c3ccccc3N3c4ccccc4Oc4cccc1c43)c1cc(N(c3ccc4oc5ccc6c(c5c4c3)C(C)(C)c3ccccc3-6)c3ccccc3C)c3c(c1-2)C(C)(C)c1ccccc1-3)c1ccc2oc3ccc4c(c3c2c1)C(C)(C)c1ccccc1-4.

What is the InChIKey of 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

The InChIKey is UPTNIUGKDSSCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H69N3O3/c1-54-24-9-18-34-74(54)97(56-41-46-79-65(50-56)87-82(100-79)48-44-61-59-26-11-14-29-67(59)93(3,4)89(61)87)58-40-43-64-72(52-58)96(70-32-17-20-36-76(70)99-77-37-21-22-38-81(77)102-84-39-23-33-71(96)92(84)99)73-53-78(86-63-28-13-16-31-69(63)95(7,8)91(86)85(64)73)98(75-35-19-10-25-55(75)2)57-42-47-80-66(51-57)88-83(101-80)49-45-62-60-27-12-15-30-68(60)94(5,6)90(62)88/h9-53H,1-8H3.

What are the key properties of 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine has a molecular weight of 1312.63 g/mol, XLogP of 26.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine is sourced from PubChem (CID 146209811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).