dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol

C45H46Cl2F2N8O2 — CID 160998607

About dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol

dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol (PubChem CID 160998607) has the molecular formula C45H46Cl2F2N8O2 and a molecular weight of 839.82 g/mol. Its IUPAC name is dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol.

Molecular Properties

• Compound Name: dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol
• PubChem CID: 160998607
• Molecular Formula: C45H46Cl2F2N8O2
• Molecular Weight: 839.82 g/mol
• Exact Mass: 838.31
• IUPAC Name: dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCN(C)c1nccnc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCN(C)c1nccnc1-2.ClCCl
• InChI: InChI=1S/C22H23FN4O.C22H21FN4O.CH2Cl2/c2*1-13(2)19-17(12-28)18(14-4-6-15(23)7-5-14)16-8-11-27(3)22-21(20(16)26-19)24-9-10-25-22;2-1-3/h4-7,9-10,13,28H,8,11-12H2,1-3H3;4-7,9-10,12-13H,8,11H2,1-3H3;1H2
• InChIKey: TVOLXLWZUQAAGX-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.82
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol?

The IUPAC name of dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol (CID 160998607) is dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol.

What is the SMILES notation for dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol?

The canonical SMILES for dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCN(C)c1nccnc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCN(C)c1nccnc1-2.ClCCl.

What is the InChIKey of dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol?

The InChIKey is TVOLXLWZUQAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C22H21FN4O.CH2Cl2/c2*1-13(2)19-17(12-28)18(14-4-6-15(23)7-5-14)16-8-11-27(3)22-21(20(16)26-19)24-9-10-25-22;2-1-3/h4-7,9-10,13,28H,8,11-12H2,1-3H3;4-7,9-10,12-13H,8,11H2,1-3H3;1H2.

What are the key properties of dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol?

dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol has a molecular weight of 839.82 g/mol, XLogP of 9.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol is sourced from PubChem (CID 160998607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).