1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole

C46H48N6 — CID 71539238

About 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole

1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole (PubChem CID 71539238) has the molecular formula C46H48N6 and a molecular weight of 684.93 g/mol. Its IUPAC name is 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole
• PubChem CID: 71539238
• Molecular Formula: C46H48N6
• Molecular Weight: 684.93 g/mol
• Exact Mass: 684.39
• IUPAC Name: 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole
• SMILES: Cc1ccc(-c2nccc3c4ccccc4n(CCCCCCCCCCCCn4c5ccccc5c5ccnc(-c6ccc(C)nc6)c54)c23)cn1
• InChI: InChI=1S/C46H48N6/c1-33-21-23-35(31-49-33)43-45-39(25-27-47-43)37-17-11-13-19-41(37)51(45)29-15-9-7-5-3-4-6-8-10-16-30-52-42-20-14-12-18-38(42)40-26-28-48-44(46(40)52)36-24-22-34(2)50-32-36/h11-14,17-28,31-32H,3-10,15-16,29-30H2,1-2H3
• InChIKey: BXGURSKQDCRFTB-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.93
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole?

The IUPAC name of 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole (CID 71539238) is 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole.

What is the SMILES notation for 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole?

The canonical SMILES for 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole is Cc1ccc(-c2nccc3c4ccccc4n(CCCCCCCCCCCCn4c5ccccc5c5ccnc(-c6ccc(C)nc6)c54)c23)cn1.

What is the InChIKey of 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole?

The InChIKey is BXGURSKQDCRFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6/c1-33-21-23-35(31-49-33)43-45-39(25-27-47-43)37-17-11-13-19-41(37)51(45)29-15-9-7-5-3-4-6-8-10-16-30-52-42-20-14-12-18-38(42)40-26-28-48-44(46(40)52)36-24-22-34(2)50-32-36/h11-14,17-28,31-32H,3-10,15-16,29-30H2,1-2H3.

What are the key properties of 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole?

1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole has a molecular weight of 684.93 g/mol, XLogP of 12.03, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).