13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide

C42H40BrF2N — CID 158038818

About 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide

13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide (PubChem CID 158038818) has the molecular formula C42H40BrF2N and a molecular weight of 676.69 g/mol. Its IUPAC name is 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide.

Molecular Properties

• Compound Name: 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
• PubChem CID: 158038818
• Molecular Formula: C42H40BrF2N
• Molecular Weight: 676.69 g/mol
• Exact Mass: 675.23
• IUPAC Name: 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
• SMILES: CCCC[N+]1(CCCC)Cc2c(-c3ccccc3F)cc3ccccc3c2-c2c(c(-c3ccccc3F)cc3ccccc23)C1.[Br-]
• InChI: InChI=1S/C42H40F2N.BrH/c1-3-5-23-45(24-6-4-2)27-37-35(33-19-11-13-21-39(33)43)25-29-15-7-9-17-31(29)41(37)42-32-18-10-8-16-30(32)26-36(38(42)28-45)34-20-12-14-22-40(34)44;/h7-22,25-26H,3-6,23-24,27-28H2,1-2H3;1H/q+1;/p-1
• InChIKey: SLNZTDFMULNBLQ-UHFFFAOYSA-M
• XLogP: 8.71
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?

The IUPAC name of 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide (CID 158038818) is 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide.

What is the SMILES notation for 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?

The canonical SMILES for 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide is CCCC[N+]1(CCCC)Cc2c(-c3ccccc3F)cc3ccccc3c2-c2c(c(-c3ccccc3F)cc3ccccc23)C1.[Br-].

What is the InChIKey of 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?

The InChIKey is SLNZTDFMULNBLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H40F2N.BrH/c1-3-5-23-45(24-6-4-2)27-37-35(33-19-11-13-21-39(33)43)25-29-15-7-9-17-31(29)41(37)42-32-18-10-8-16-30(32)26-36(38(42)28-45)34-20-12-14-22-40(34)44;/h7-22,25-26H,3-6,23-24,27-28H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?

13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide has a molecular weight of 676.69 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide is sourced from PubChem (CID 158038818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).