6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene

C72H82 — CID 123860863

About 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene

6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene (PubChem CID 123860863) has the molecular formula C72H82 and a molecular weight of 947.45 g/mol. Its IUPAC name is 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene.

Molecular Properties

• Compound Name: 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene
• PubChem CID: 123860863
• Molecular Formula: C72H82
• Molecular Weight: 947.45 g/mol
• Exact Mass: 946.64
• IUPAC Name: 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4cc5cc(C)ccc5cc4c3)ccc2-c2cc3c(cc21)-c1ccc(C)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C72H82/c1-11-13-15-17-19-21-39-71(40-22-20-18-16-14-12-2)65-46-54(51-26-27-53-44-55-41-49(3)23-25-52(55)45-56(53)43-51)28-38-61(65)63-48-68-64(47-66(63)71)62-37-24-50(4)42-67(62)72(68,59-33-29-57(30-34-59)69(5,6)7)60-35-31-58(32-36-60)70(8,9)10/h23-38,41-48H,11-22,39-40H2,1-10H3
• InChIKey: GSYKVFPKJDASOR-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.45
LogP ≤ 5	21.00
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 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene?

The IUPAC name of 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene (CID 123860863) is 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene.

What is the SMILES notation for 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene?

The canonical SMILES for 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4cc5cc(C)ccc5cc4c3)ccc2-c2cc3c(cc21)-c1ccc(C)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene?

The InChIKey is GSYKVFPKJDASOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82/c1-11-13-15-17-19-21-39-71(40-22-20-18-16-14-12-2)65-46-54(51-26-27-53-44-55-41-49(3)23-25-52(55)45-56(53)43-51)28-38-61(65)63-48-68-64(47-66(63)71)62-37-24-50(4)42-67(62)72(68,59-33-29-57(30-34-59)69(5,6)7)60-35-31-58(32-36-60)70(8,9)10/h23-38,41-48H,11-22,39-40H2,1-10H3.

What are the key properties of 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene?

6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene has a molecular weight of 947.45 g/mol, XLogP of 21.00, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene is sourced from PubChem (CID 123860863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).