9,18-bis(4-dodecylphenyl)-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

C50H64N2S2 — CID 123872737

About 9,18-bis(4-dodecylphenyl)-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-bis(4-dodecylphenyl)-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 123872737) has the molecular formula C50H64N2S2 and a molecular weight of 757.21 g/mol. Its IUPAC name is 9,18-bis(4-dodecylphenyl)-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-bis(4-dodecylphenyl)-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: 123872737
• Molecular Formula: C50H64N2S2
• Molecular Weight: 757.21 g/mol
• Exact Mass: 756.45
• IUPAC Name: 9,18-bis(4-dodecylphenyl)-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: CCCCCCCCCCCCc1ccc(-n2c3cc4c5sccc5n(-c5ccc(CCCCCCCCCCCC)cc5)c4cc3c3sccc32)cc1
• InChI: InChI=1S/C50H64N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-39-25-29-41(30-26-39)51-45-33-35-53-49(45)43-38-48-44(37-47(43)51)50-46(34-36-54-50)52(48)42-31-27-40(28-32-42)24-22-20-18-16-14-12-10-8-6-4-2/h25-38H,3-24H2,1-2H3
• InChIKey: GABHJIJPDXQBMG-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.21
LogP ≤ 5	16.93
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-bis(4-dodecylphenyl)-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-bis(4-dodecylphenyl)-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 123872737) is 9,18-bis(4-dodecylphenyl)-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-bis(4-dodecylphenyl)-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-bis(4-dodecylphenyl)-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 CCCCCCCCCCCCc1ccc(-n2c3cc4c5sccc5n(-c5ccc(CCCCCCCCCCCC)cc5)c4cc3c3sccc32)cc1.

What is the InChIKey of 9,18-bis(4-dodecylphenyl)-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 GABHJIJPDXQBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-39-25-29-41(30-26-39)51-45-33-35-53-49(45)43-38-48-44(37-47(43)51)50-46(34-36-54-50)52(48)42-31-27-40(28-32-42)24-22-20-18-16-14-12-10-8-6-4-2/h25-38H,3-24H2,1-2H3.

What are the key properties of 9,18-bis(4-dodecylphenyl)-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-bis(4-dodecylphenyl)-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 757.21 g/mol, XLogP of 16.93, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18-bis(4-dodecylphenyl)-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 123872737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).