1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene

C73H50O2 — CID 155333385

About 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene

1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333385) has the molecular formula C73H50O2 and a molecular weight of 959.20 g/mol. Its IUPAC name is 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155333385
• Molecular Formula: C73H50O2
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.38
• IUPAC Name: 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21
• InChI: InChI=1S/C73H50O2/c1-71(2)59-33-11-13-36-62(59)74-64-38-18-28-50(69(64)71)45-24-15-26-48-55(45)42-56-46(51-29-19-39-65-70(51)72(3,4)60-34-12-14-37-63(60)75-65)25-16-27-49(56)66(48)54-30-17-35-61-67(54)53-23-8-10-32-58(53)73(61)57-31-9-7-22-47(57)52-41-40-43-20-5-6-21-44(43)68(52)73/h5-42H,1-4H3
• InChIKey: AGJQCMVWLZFRDZ-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene (CID 155333385) is 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene.

What is the SMILES notation for 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene?

The canonical SMILES for 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21.

What is the InChIKey of 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene?

The InChIKey is AGJQCMVWLZFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H50O2/c1-71(2)59-33-11-13-36-62(59)74-64-38-18-28-50(69(64)71)45-24-15-26-48-55(45)42-56-46(51-29-19-39-65-70(51)72(3,4)60-34-12-14-37-63(60)75-65)25-16-27-49(56)66(48)54-30-17-35-61-67(54)53-23-8-10-32-58(53)73(61)57-31-9-7-22-47(57)52-41-40-43-20-5-6-21-44(43)68(52)73/h5-42H,1-4H3.

What are the key properties of 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene?

1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 959.20 g/mol, XLogP of 19.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).