5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

C76H54N4O2 — CID 146209816

About 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (PubChem CID 146209816) has the molecular formula C76H54N4O2 and a molecular weight of 1055.29 g/mol. Its IUPAC name is 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.

Molecular Properties

• Compound Name: 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
• PubChem CID: 146209816
• Molecular Formula: C76H54N4O2
• Molecular Weight: 1055.29 g/mol
• Exact Mass: 1054.42
• IUPAC Name: 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
• SMILES: Cc1ccccc1-c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cccnc4N4c5ccccc5Oc5cccc2c54)c2cc(N(c4ccccc4)c4ccc(-c5ccccc5C)c(C)c4)c4c(oc5ccccc54)c2-3)cc1C
• InChI: InChI=1S/C76H54N4O2/c1-47-21-11-13-27-56(47)58-39-36-53(43-49(58)3)78(51-23-7-5-8-24-51)55-38-41-60-64(45-55)76(62-30-19-35-70-73(62)80(75-63(76)31-20-42-77-75)66-32-16-18-34-69(66)81-70)65-46-67(72-61-29-15-17-33-68(61)82-74(72)71(60)65)79(52-25-9-6-10-26-52)54-37-40-59(50(4)44-54)57-28-14-12-22-48(57)2/h5-46H,1-4H3
• InChIKey: GRJLHRXFTUXVAM-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 44.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.29
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

The IUPAC name of 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (CID 146209816) is 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.

What is the SMILES notation for 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

The canonical SMILES for 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is Cc1ccccc1-c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cccnc4N4c5ccccc5Oc5cccc2c54)c2cc(N(c4ccccc4)c4ccc(-c5ccccc5C)c(C)c4)c4c(oc5ccccc54)c2-3)cc1C.

What is the InChIKey of 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

The InChIKey is GRJLHRXFTUXVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N4O2/c1-47-21-11-13-27-56(47)58-39-36-53(43-49(58)3)78(51-23-7-5-8-24-51)55-38-41-60-64(45-55)76(62-30-19-35-70-73(62)80(75-63(76)31-20-42-77-75)66-32-16-18-34-69(66)81-70)65-46-67(72-61-29-15-17-33-68(61)82-74(72)71(60)65)79(52-25-9-6-10-26-52)54-37-40-59(50(4)44-54)57-28-14-12-22-48(57)2/h5-46H,1-4H3.

What are the key properties of 5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

5-N',9-N'-bis[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine has a molecular weight of 1055.29 g/mol, XLogP of 20.74, 8 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[3-methyl-4-(2-methylphenyl)phenyl]-5-N',9-N'-diphenylspiro[14-oxa-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is sourced from PubChem (CID 146209816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).