4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol

C44H42F2N2O2 — CID 21262598

About 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol

4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol (PubChem CID 21262598) has the molecular formula C44H42F2N2O2 and a molecular weight of 668.83 g/mol. Its IUPAC name is 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol.

Molecular Properties

• Compound Name: 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
• PubChem CID: 21262598
• Molecular Formula: C44H42F2N2O2
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.32
• IUPAC Name: 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
• SMILES: OC(CCOc1cccc2c1ccc1c3ccccc3ccc21)CN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1
• InChI: InChI=1S/C44H42F2N2O2/c45-42-37-9-3-4-10-38(37)44(39-13-5-11-32(29-15-16-29)41(39)43(42)46)48-24-22-47(23-25-48)27-30(49)21-26-50-40-14-6-12-33-35-18-17-28-7-1-2-8-31(28)34(35)19-20-36(33)40/h1-14,17-20,29-30,42-44,49H,15-16,21-27H2
• InChIKey: QNNIWGPVOUQOPT-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?

The IUPAC name of 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol (CID 21262598) is 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol.

What is the SMILES notation for 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?

The canonical SMILES for 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol is OC(CCOc1cccc2c1ccc1c3ccccc3ccc21)CN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1.

What is the InChIKey of 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?

The InChIKey is QNNIWGPVOUQOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N2O2/c45-42-37-9-3-4-10-38(37)44(39-13-5-11-32(29-15-16-29)41(39)43(42)46)48-24-22-47(23-25-48)27-30(49)21-26-50-40-14-6-12-33-35-18-17-28-7-1-2-8-31(28)34(35)19-20-36(33)40/h1-14,17-20,29-30,42-44,49H,15-16,21-27H2.

What are the key properties of 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?

4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol has a molecular weight of 668.83 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol is sourced from PubChem (CID 21262598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).