4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]

C55H34 — CID 156677063

IUPAC4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]
SMILESc1ccc(-c2ccc3cccc(-c4c5ccccc5c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)c3c2)cc1
InChIInChI=1S/C55H34/c1-2-16-35(17-3-1)37-33-32-36-18-14-26-44(47(36)34-37)52-40-21-4-6-23-42(40)53(43-24-7-5-22-41(43)52)46-27-15-31-51-54(46)45-25-10-13-30-50(45)55(51)48-28-11-8-19-38(48)39-20-9-12-29-49(39)55/h1-34H
InChIKeyOTWXVTAEBCWXAK-UHFFFAOYSA-N
MW694.88 g/mol
LogP14.49
Rot. Bonds3

About 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]

4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene] (PubChem CID 156677063) has the molecular formula C55H34 and a molecular weight of 694.88 g/mol. Its IUPAC name is 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]
PubChem CID156677063
Molecular FormulaC55H34
Molecular Weight694.88 g/mol
Exact Mass694.27
IUPAC Name4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]
SMILESc1ccc(-c2ccc3cccc(-c4c5ccccc5c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)c3c2)cc1
InChIInChI=1S/C55H34/c1-2-16-35(17-3-1)37-33-32-36-18-14-26-44(47(36)34-37)52-40-21-4-6-23-42(40)53(43-24-7-5-22-41(43)52)46-27-15-31-51-54(46)45-25-10-13-30-50(45)55(51)48-28-11-8-19-38(48)39-20-9-12-29-49(39)55/h1-34H
InChIKeyOTWXVTAEBCWXAK-UHFFFAOYSA-N
XLogP14.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]?
The IUPAC name of 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene] (CID 156677063) is 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene].
What is the SMILES notation for 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]?
The canonical SMILES for 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene] is c1ccc(-c2ccc3cccc(-c4c5ccccc5c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)c3c2)cc1.
What is the InChIKey of 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]?
The InChIKey is OTWXVTAEBCWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34/c1-2-16-35(17-3-1)37-33-32-36-18-14-26-44(47(36)34-37)52-40-21-4-6-23-42(40)53(43-24-7-5-22-41(43)52)46-27-15-31-51-54(46)45-25-10-13-30-50(45)55(51)48-28-11-8-19-38(48)39-20-9-12-29-49(39)55/h1-34H.
What are the key properties of 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene]?
4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene] has a molecular weight of 694.88 g/mol, XLogP of 14.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 156677063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).