9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole

C50H30N6O2 — CID 69285096

About 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole

9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole (PubChem CID 69285096) has the molecular formula C50H30N6O2 and a molecular weight of 746.83 g/mol. Its IUPAC name is 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole
• PubChem CID: 69285096
• Molecular Formula: C50H30N6O2
• Molecular Weight: 746.83 g/mol
• Exact Mass: 746.24
• IUPAC Name: 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole
• SMILES: C1=CC2Oc3c(-c4nccnc4-c4cccc5c4oc4ccc(-n6c7ccccc7c7ccncc76)cc45)cccc3C2C=C1n1c2ccccc2c2ccncc21
• InChI: InChI=1S/C50H30N6O2/c1-3-13-41-31(7-1)33-19-21-51-27-43(33)55(41)29-15-17-45-39(25-29)35-9-5-11-37(49(35)57-45)47-48(54-24-23-53-47)38-12-6-10-36-40-26-30(16-18-46(40)58-50(36)38)56-42-14-4-2-8-32(42)34-20-22-52-28-44(34)56/h1-28,39,45H
• InChIKey: KGUWBEIXWOSRCL-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 83.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole?

The IUPAC name of 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole (CID 69285096) is 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole is C1=CC2Oc3c(-c4nccnc4-c4cccc5c4oc4ccc(-n6c7ccccc7c7ccncc76)cc45)cccc3C2C=C1n1c2ccccc2c2ccncc21.

What is the InChIKey of 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole?

The InChIKey is KGUWBEIXWOSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6O2/c1-3-13-41-31(7-1)33-19-21-51-27-43(33)55(41)29-15-17-45-39(25-29)35-9-5-11-37(49(35)57-45)47-48(54-24-23-53-47)38-12-6-10-36-40-26-30(16-18-46(40)58-50(36)38)56-42-14-4-2-8-32(42)34-20-22-52-28-44(34)56/h1-28,39,45H.

What are the key properties of 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole?

9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole has a molecular weight of 746.83 g/mol, XLogP of 11.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[3-(8-pyrido[3,4-b]indol-9-yl-5a,9a-dihydrodibenzofuran-4-yl)pyrazin-2-yl]dibenzofuran-2-yl]pyrido[3,4-b]indole is sourced from PubChem (CID 69285096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).