1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran

C71H42O2 — CID 158916579

About 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran

1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 158916579) has the molecular formula C71H42O2 and a molecular weight of 927.12 g/mol. Its IUPAC name is 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 158916579
• Molecular Formula: C71H42O2
• Molecular Weight: 927.12 g/mol
• Exact Mass: 926.32
• IUPAC Name: 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4c5cccc(-c6cccc7ccc8oc9ccccc9c8c67)c5cc5c(-c6cccc7ccc8oc9ccccc9c8c67)cccc45)cccc32)cc1
• InChI: InChI=1S/C71H42O2/c1-3-20-45(21-4-1)71(46-22-5-2-6-23-46)59-34-10-7-24-53(59)68-56(33-17-35-60(68)71)67-51-31-15-27-47(49-29-13-18-43-38-40-63-69(65(43)49)54-25-8-11-36-61(54)72-63)57(51)42-58-48(28-16-32-52(58)67)50-30-14-19-44-39-41-64-70(66(44)50)55-26-9-12-37-62(55)73-64/h1-42H
• InChIKey: KLCLAGRQSLGEHU-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.12
LogP ≤ 5	19.46
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-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran (CID 158916579) is 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4c5cccc(-c6cccc7ccc8oc9ccccc9c8c67)c5cc5c(-c6cccc7ccc8oc9ccccc9c8c67)cccc45)cccc32)cc1.

What is the InChIKey of 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is KLCLAGRQSLGEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42O2/c1-3-20-45(21-4-1)71(46-22-5-2-6-23-46)59-34-10-7-24-53(59)68-56(33-17-35-60(68)71)67-51-31-15-27-47(49-29-13-18-43-38-40-63-69(65(43)49)54-25-8-11-36-61(54)72-63)57(51)42-58-48(28-16-32-52(58)67)50-30-14-19-44-39-41-64-70(66(44)50)55-26-9-12-37-62(55)73-64/h1-42H.

What are the key properties of 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran?

1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 927.12 g/mol, XLogP of 19.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(9,9-diphenylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 158916579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).