5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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

C94H65N3O3 — CID 146209825

About 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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 146209825) has the molecular formula C94H65N3O3 and a molecular weight of 1284.57 g/mol. Its IUPAC name is 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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: 146209825
• Molecular Formula: C94H65N3O3
• Molecular Weight: 1284.57 g/mol
• Exact Mass: 1283.50
• IUPAC Name: 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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: CC1(C)c2ccccc2-c2c1ccc1oc3c(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6N6c7ccccc7Oc7cccc4c76)c4cc(N(c6ccccc6)c6cccc7c6oc6ccc8c(c67)-c6ccccc6C8(C)C)c6c(c4-5)C(C)(C)c4ccccc4-6)cccc3c21
• InChI: InChI=1S/C94H65N3O3/c1-91(2)63-35-16-13-30-57(63)81-67(91)48-50-78-85(81)61-33-23-42-74(89(61)99-78)95(54-26-9-7-10-27-54)56-46-47-60-70(52-56)94(66-38-19-20-40-72(66)97-73-41-21-22-44-77(73)98-80-45-25-39-69(94)88(80)97)71-53-76(84-59-32-15-18-37-65(59)93(5,6)87(84)83(60)71)96(55-28-11-8-12-29-55)75-43-24-34-62-86-79(100-90(62)75)51-49-68-82(86)58-31-14-17-36-64(58)92(68,3)4/h7-53H,1-6H3
• InChIKey: NLXNCJODTGJFOA-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 45.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1284.57
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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 146209825) is 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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 CC1(C)c2ccccc2-c2c1ccc1oc3c(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6N6c7ccccc7Oc7cccc4c76)c4cc(N(c6ccccc6)c6cccc7c6oc6ccc8c(c67)-c6ccccc6C8(C)C)c6c(c4-5)C(C)(C)c4ccccc4-6)cccc3c21.

What is the InChIKey of 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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 NLXNCJODTGJFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H65N3O3/c1-91(2)63-35-16-13-30-57(63)81-67(91)48-50-78-85(81)61-33-23-42-74(89(61)99-78)95(54-26-9-7-10-27-54)56-46-47-60-70(52-56)94(66-38-19-20-40-72(66)97-73-41-21-22-44-77(73)98-80-45-25-39-69(94)88(80)97)71-53-76(84-59-32-15-18-37-65(59)93(5,6)87(84)83(60)71)96(55-28-11-8-12-29-55)75-43-24-34-62-86-79(100-90(62)75)51-49-68-82(86)58-31-14-17-36-64(58)92(68,3)4/h7-53H,1-6H3.

What are the key properties of 5-N',9-N'-bis(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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 1284.57 g/mol, XLogP of 25.60, 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(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-12',12'-dimethyl-5-N',9-N'-diphenylspiro[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 146209825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).