1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene

C108H154 — CID 56931105

About 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene

1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene (PubChem CID 56931105) has the molecular formula C108H154 and a molecular weight of 1452.42 g/mol. Its IUPAC name is 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene.

Molecular Properties

• Compound Name: 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene
• PubChem CID: 56931105
• Molecular Formula: C108H154
• Molecular Weight: 1452.42 g/mol
• Exact Mass: 1451.21
• IUPAC Name: 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene
• SMILES: CCCCc1c(CCCC)c(CCCC)c2cc3c(-c4c5cc6c(CCCC)c(CCCC)c(CCCC)c(CCCC)c6cc5cc5cc6c(CCCC)c(CCCC)c(CCCC)c(CCCC)c6cc45)c4cc5c(CCCC)c(CCCC)c(CCCC)c(CCCC)c5cc4cc3cc2c1CCCC
• InChI: InChI=1S/C108H154/c1-17-33-49-79-83(53-37-21-5)91(61-45-29-13)103-71-95-75(67-99(103)87(79)57-41-25-9)65-76-68-100-88(58-42-26-10)80(50-34-18-2)84(54-38-22-6)92(62-46-30-14)104(100)72-96(76)107(95)108-97-73-105-93(63-47-31-15)85(55-39-23-7)81(51-35-19-3)89(59-43-27-11)101(105)69-77(97)66-78-70-102-90(60-44-28-12)82(52-36-20-4)86(56-40-24-8)94(64-48-32-16)106(102)74-98(78)108/h65-74H,17-64H2,1-16H3
• InChIKey: ILTNTKSCKXBNLU-UHFFFAOYSA-N
• XLogP: 34.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 49
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1452.42
LogP ≤ 5	34.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene?

The IUPAC name of 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene (CID 56931105) is 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene.

What is the SMILES notation for 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene?

The canonical SMILES for 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene is CCCCc1c(CCCC)c(CCCC)c2cc3c(-c4c5cc6c(CCCC)c(CCCC)c(CCCC)c(CCCC)c6cc5cc5cc6c(CCCC)c(CCCC)c(CCCC)c(CCCC)c6cc45)c4cc5c(CCCC)c(CCCC)c(CCCC)c(CCCC)c5cc4cc3cc2c1CCCC.

What is the InChIKey of 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene?

The InChIKey is ILTNTKSCKXBNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H154/c1-17-33-49-79-83(53-37-21-5)91(61-45-29-13)103-71-95-75(67-99(103)87(79)57-41-25-9)65-76-68-100-88(58-42-26-10)80(50-34-18-2)84(54-38-22-6)92(62-46-30-14)104(100)72-96(76)107(95)108-97-73-105-93(63-47-31-15)85(55-39-23-7)81(51-35-19-3)89(59-43-27-11)101(105)69-77(97)66-78-70-102-90(60-44-28-12)82(52-36-20-4)86(56-40-24-8)94(64-48-32-16)106(102)74-98(78)108/h65-74H,17-64H2,1-16H3.

What are the key properties of 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene?

1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene has a molecular weight of 1452.42 g/mol, XLogP of 34.06, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene is sourced from PubChem (CID 56931105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).