9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C42H48N2S2 — CID 71528055

About 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 71528055) has the molecular formula C42H48N2S2 and a molecular weight of 644.99 g/mol. Its IUPAC name is 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

• Compound Name: 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
• PubChem CID: 71528055
• Molecular Formula: C42H48N2S2
• Molecular Weight: 644.99 g/mol
• Exact Mass: 644.33
• IUPAC Name: 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
• SMILES: CCCCCCCCn1c2cc3c4sc(-c5ccccc5)cc4n(CCCCCCCC)c3cc2c2sc(-c3ccccc3)cc21
• InChI: InChI=1S/C42H48N2S2/c1-3-5-7-9-11-19-25-43-35-27-34-36(28-33(35)41-37(43)29-39(45-41)31-21-15-13-16-22-31)44(26-20-12-10-8-6-4-2)38-30-40(46-42(34)38)32-23-17-14-18-24-32/h13-18,21-24,27-30H,3-12,19-20,25-26H2,1-2H3
• InChIKey: PRBDTFWHSQMCBK-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.99
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The IUPAC name of 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 71528055) is 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

What is the SMILES notation for 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The canonical SMILES for 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCn1c2cc3c4sc(-c5ccccc5)cc4n(CCCCCCCC)c3cc2c2sc(-c3ccccc3)cc21.

What is the InChIKey of 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The InChIKey is PRBDTFWHSQMCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2S2/c1-3-5-7-9-11-19-25-43-35-27-34-36(28-33(35)41-37(43)29-39(45-41)31-21-15-13-16-22-31)44(26-20-12-10-8-6-4-2)38-30-40(46-42(34)38)32-23-17-14-18-24-32/h13-18,21-24,27-30H,3-12,19-20,25-26H2,1-2H3.

What are the key properties of 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 644.99 g/mol, XLogP of 14.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18-dioctyl-6,15-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 71528055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).