1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine

C55H39N9O3 — CID 144658377

About 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine

1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine (PubChem CID 144658377) has the molecular formula C55H39N9O3 and a molecular weight of 873.98 g/mol. Its IUPAC name is 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine.

Molecular Properties

• Compound Name: 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine
• PubChem CID: 144658377
• Molecular Formula: C55H39N9O3
• Molecular Weight: 873.98 g/mol
• Exact Mass: 873.32
• IUPAC Name: 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine
• SMILES: CNN(C)c1ccc(-c2ccc3c(n2)c2nc(OC4=Cc5cc6oc(Oc7ccc8c(c7)c7cccnc7n8-c7ccncc7)cc6cc5C4)ccc2n3-c2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C55H39N9O3/c1-56-61(2)51-22-20-46(63(51)38-12-7-4-8-13-38)44-16-18-47-53(59-44)54-48(62(47)37-10-5-3-6-11-37)19-21-50(60-54)65-41-29-34-28-36-32-52(67-49(36)31-35(34)30-41)66-40-15-17-45-43(33-40)42-14-9-25-58-55(42)64(45)39-23-26-57-27-24-39/h3-28,30-33,56H,29H2,1-2H3
• InChIKey: DNKYJTKMADVMRJ-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.98
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine?

The IUPAC name of 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine (CID 144658377) is 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine.

What is the SMILES notation for 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine?

The canonical SMILES for 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine is CNN(C)c1ccc(-c2ccc3c(n2)c2nc(OC4=Cc5cc6oc(Oc7ccc8c(c7)c7cccnc7n8-c7ccncc7)cc6cc5C4)ccc2n3-c2ccccc2)n1-c1ccccc1.

What is the InChIKey of 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine?

The InChIKey is DNKYJTKMADVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N9O3/c1-56-61(2)51-22-20-46(63(51)38-12-7-4-8-13-38)44-16-18-47-53(59-44)54-48(62(47)37-10-5-3-6-11-37)19-21-50(60-54)65-41-29-34-28-36-32-52(67-49(36)31-35(34)30-41)66-40-15-17-45-43(33-40)42-14-9-25-58-55(42)64(45)39-23-26-57-27-24-39/h3-28,30-33,56H,29H2,1-2H3.

What are the key properties of 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine?

1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine has a molecular weight of 873.98 g/mol, XLogP of 12.00, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-1-[1-phenyl-5-[8-phenyl-12-[[2-(9-pyridin-4-ylpyrido[2,3-b]indol-6-yl)oxy-5H-cyclopenta[f][1]benzofuran-6-yl]oxy]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pyrrol-2-yl]hydrazine is sourced from PubChem (CID 144658377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).