2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]

C136H86 — CID 167352769

About 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]

2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene] (PubChem CID 167352769) has the molecular formula C136H86 and a molecular weight of 1720.18 g/mol. Its IUPAC name is 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]
• PubChem CID: 167352769
• Molecular Formula: C136H86
• Molecular Weight: 1720.18 g/mol
• Exact Mass: 1718.67
• IUPAC Name: 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]
• SMILES: c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc34)c(-c3ccccc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C136H86/c1-11-43-87(44-12-1)121-123(89-47-15-3-16-48-89)127(93-55-23-7-24-56-93)133(128(94-57-25-8-26-58-94)124(121)90-49-17-4-18-50-90)131-109-81-77-98(100-76-80-108-106-68-36-42-74-118(106)136(120(108)86-100)115-71-39-33-65-103(115)104-66-34-40-72-116(104)136)84-112(109)132(110-82-78-97(83-111(110)131)99-75-79-107-105-67-35-41-73-117(105)135(119(107)85-99)113-69-37-31-63-101(113)102-64-32-38-70-114(102)135)134-129(95-59-27-9-28-60-95)125(91-51-19-5-20-52-91)122(88-45-13-2-14-46-88)126(92-53-21-6-22-54-92)130(134)96-61-29-10-30-62-96/h1-86H
• InChIKey: WIOVZJZMERGWHS-UHFFFAOYSA-N
• XLogP: 36.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1720.18
LogP ≤ 5	36.02
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 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]?

The IUPAC name of 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene] (CID 167352769) is 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene].

What is the SMILES notation for 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]?

The canonical SMILES for 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene] is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc34)c(-c3ccccc3)c2-c2ccccc2)cc1.

What is the InChIKey of 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]?

The InChIKey is WIOVZJZMERGWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H86/c1-11-43-87(44-12-1)121-123(89-47-15-3-16-48-89)127(93-55-23-7-24-56-93)133(128(94-57-25-8-26-58-94)124(121)90-49-17-4-18-50-90)131-109-81-77-98(100-76-80-108-106-68-36-42-74-118(106)136(120(108)86-100)115-71-39-33-65-103(115)104-66-34-40-72-116(104)136)84-112(109)132(110-82-78-97(83-111(110)131)99-75-79-107-105-67-35-41-73-117(105)135(119(107)85-99)113-69-37-31-63-101(113)102-64-32-38-70-114(102)135)134-129(95-59-27-9-28-60-95)125(91-51-19-5-20-52-91)122(88-45-13-2-14-46-88)126(92-53-21-6-22-54-92)130(134)96-61-29-10-30-62-96/h1-86H.

What are the key properties of 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene]?

2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene] has a molecular weight of 1720.18 g/mol, XLogP of 36.02, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,10-bis(2,3,4,5,6-pentakis-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 167352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).