9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene

C88H102 — CID 123822547

About 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene

9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene (PubChem CID 123822547) has the molecular formula C88H102 and a molecular weight of 1159.78 g/mol. Its IUPAC name is 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene.

Molecular Properties

• Compound Name: 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene
• PubChem CID: 123822547
• Molecular Formula: C88H102
• Molecular Weight: 1159.78 g/mol
• Exact Mass: 1158.80
• IUPAC Name: 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2ccc4c(-c5ccc6ccccc6c5)c5cc(C)ccc5c(-c5ccc6ccccc6c5)c4c2)ccc1-3
• InChI: InChI=1S/C88H102/c1-7-11-15-19-23-31-53-87(54-32-24-20-16-12-8-2)81-58-64(6)39-47-73(81)77-51-52-78-74-49-45-70(62-82(74)88(86(78)85(77)87,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4)69-46-50-76-80(61-69)84(72-44-42-66-36-28-30-38-68(66)60-72)75-48-40-63(5)57-79(75)83(76)71-43-41-65-35-27-29-37-67(65)59-71/h27-30,35-52,57-62H,7-26,31-34,53-56H2,1-6H3
• InChIKey: IKZLIJTVWHLMOJ-UHFFFAOYSA-N
• XLogP: 27.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.78
LogP ≤ 5	27.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene?

The IUPAC name of 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene (CID 123822547) is 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene.

What is the SMILES notation for 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene?

The canonical SMILES for 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2ccc4c(-c5ccc6ccccc6c5)c5cc(C)ccc5c(-c5ccc6ccccc6c5)c4c2)ccc1-3.

What is the InChIKey of 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene?

The InChIKey is IKZLIJTVWHLMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H102/c1-7-11-15-19-23-31-53-87(54-32-24-20-16-12-8-2)81-58-64(6)39-47-73(81)77-51-52-78-74-49-45-70(62-82(74)88(86(78)85(77)87,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4)69-46-50-76-80(61-69)84(72-44-42-66-36-28-30-38-68(66)60-72)75-48-40-63(5)57-79(75)83(76)71-43-41-65-35-27-29-37-67(65)59-71/h27-30,35-52,57-62H,7-26,31-34,53-56H2,1-6H3.

What are the key properties of 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene?

9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene has a molecular weight of 1159.78 g/mol, XLogP of 27.45, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene is sourced from PubChem (CID 123822547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).