azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine

C44H44F2N6 — CID 175008176

About azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine

azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine (PubChem CID 175008176) has the molecular formula C44H44F2N6 and a molecular weight of 694.87 g/mol. Its IUPAC name is azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine.

Molecular Properties

• Compound Name: azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine
• PubChem CID: 175008176
• Molecular Formula: C44H44F2N6
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.36
• IUPAC Name: azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine
• SMILES: CCCCCC(N)(Cc1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1)Cc1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1.N
• InChI: InChI=1S/C44H41F2N5.H3N/c1-2-3-8-21-44(47,24-34-22-38-36-9-4-6-11-40(36)50(42(38)26-48-34)28-30-13-17-32(45)18-14-30)25-35-23-39-37-10-5-7-12-41(37)51(43(39)27-49-35)29-31-15-19-33(46)20-16-31;/h4-7,9-20,22-23,26-27H,2-3,8,21,24-25,28-29,47H2,1H3;1H3
• InChIKey: HIQRIMSQMYBNMZ-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 96.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
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 azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine?

The IUPAC name of azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine (CID 175008176) is azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine.

What is the SMILES notation for azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine?

The canonical SMILES for azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine is CCCCCC(N)(Cc1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1)Cc1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1.N.

What is the InChIKey of azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine?

The InChIKey is HIQRIMSQMYBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F2N5.H3N/c1-2-3-8-21-44(47,24-34-22-38-36-9-4-6-11-40(36)50(42(38)26-48-34)28-30-13-17-32(45)18-14-30)25-35-23-39-37-10-5-7-12-41(37)51(43(39)27-49-35)29-31-15-19-33(46)20-16-31;/h4-7,9-20,22-23,26-27H,2-3,8,21,24-25,28-29,47H2,1H3;1H3.

What are the key properties of azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine?

azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine has a molecular weight of 694.87 g/mol, XLogP of 10.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine is sourced from PubChem (CID 175008176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).