8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride

C30H30Cl3F2N5O — CID 110188348

About 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride

8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (PubChem CID 110188348) has the molecular formula C30H30Cl3F2N5O and a molecular weight of 620.96 g/mol. Its IUPAC name is 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride.

Molecular Properties

• Compound Name: 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• PubChem CID: 110188348
• Molecular Formula: C30H30Cl3F2N5O
• Molecular Weight: 620.96 g/mol
• Exact Mass: 619.15
• IUPAC Name: 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• SMILES: O=c1c2cccn2c2nc(Cl)ccc2n1CCC[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C30H28ClF2N5O.2ClH/c31-27-13-12-25-29(34-27)37-15-1-3-26(37)30(39)38(25)16-2-14-35-17-19-36(20-18-35)28(21-4-8-23(32)9-5-21)22-6-10-24(33)11-7-22;;/h1,3-13,15,28H,2,14,16-20H2;2*1H
• InChIKey: NLBJAEOBKMGQHZ-UHFFFAOYSA-N
• XLogP: -3.45
• TPSA: 48.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.96
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

The IUPAC name of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (CID 110188348) is 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride.

What is the SMILES notation for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

The canonical SMILES for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is O=c1c2cccn2c2nc(Cl)ccc2n1CCC[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[Cl-].[Cl-].

What is the InChIKey of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

The InChIKey is NLBJAEOBKMGQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N5O.2ClH/c31-27-13-12-25-29(34-27)37-15-1-3-26(37)30(39)38(25)16-2-14-35-17-19-36(20-18-35)28(21-4-8-23(32)9-5-21)22-6-10-24(33)11-7-22;;/h1,3-13,15,28H,2,14,16-20H2;2*1H.

What are the key properties of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride has a molecular weight of 620.96 g/mol, XLogP of -3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-12-chloro-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is sourced from PubChem (CID 110188348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).