17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

C39H43NS2 — CID 167705368

About 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (PubChem CID 167705368) has the molecular formula C39H43NS2 and a molecular weight of 589.91 g/mol. Its IUPAC name is 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.

Molecular Properties

• Compound Name: 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
• PubChem CID: 167705368
• Molecular Formula: C39H43NS2
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.28
• IUPAC Name: 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)C3=C(CC=C3)c3sc4c5sccc5n(C)c4c32)cc1
• InChI: InChI=1S/C39H43NS2/c1-4-6-8-10-13-27-17-21-29(22-18-27)39(30-23-19-28(20-24-30)14-11-9-7-5-2)32-16-12-15-31(32)36-34(39)35-38(42-36)37-33(40(35)3)25-26-41-37/h12,16-26H,4-11,13-15H2,1-3H3
• InChIKey: UZFCPMCFPCNMGJ-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?

The IUPAC name of 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (CID 167705368) is 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.

What is the SMILES notation for 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?

The canonical SMILES for 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)C3=C(CC=C3)c3sc4c5sccc5n(C)c4c32)cc1.

What is the InChIKey of 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?

The InChIKey is UZFCPMCFPCNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NS2/c1-4-6-8-10-13-27-17-21-29(22-18-27)39(30-23-19-28(20-24-30)14-11-9-7-5-2)32-16-12-15-31(32)36-34(39)35-38(42-36)37-33(40(35)3)25-26-41-37/h12,16-26H,4-11,13-15H2,1-3H3.

What are the key properties of 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?

17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene has a molecular weight of 589.91 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is sourced from PubChem (CID 167705368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).