4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde

C41H28O2 — CID 58544474

IUPAC4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde
SMILESCc1ccc2c(c1)C1(c3ccc(-c4ccc(C=O)cc4)cc3-c3cc(-c4ccc(C=O)cc4)ccc31)c1cc(C)ccc1-2
InChIInChI=1S/C41H28O2/c1-25-3-15-33-34-16-4-26(2)20-40(34)41(39(33)19-25)37-17-13-31(29-9-5-27(23-42)6-10-29)21-35(37)36-22-32(14-18-38(36)41)30-11-7-28(24-43)8-12-30/h3-24H,1-2H3
InChIKeyXVRDURZQUSYWDD-UHFFFAOYSA-N
MW552.67 g/mol
LogP9.61
Rot. Bonds4

About 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde

4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde (PubChem CID 58544474) has the molecular formula C41H28O2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde
PubChem CID58544474
Molecular FormulaC41H28O2
Molecular Weight552.67 g/mol
Exact Mass552.21
IUPAC Name4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde
SMILESCc1ccc2c(c1)C1(c3ccc(-c4ccc(C=O)cc4)cc3-c3cc(-c4ccc(C=O)cc4)ccc31)c1cc(C)ccc1-2
InChIInChI=1S/C41H28O2/c1-25-3-15-33-34-16-4-26(2)20-40(34)41(39(33)19-25)37-17-13-31(29-9-5-27(23-42)6-10-29)21-35(37)36-22-32(14-18-38(36)41)30-11-7-28(24-43)8-12-30/h3-24H,1-2H3
InChIKeyXVRDURZQUSYWDD-UHFFFAOYSA-N
XLogP9.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2',7,7'-tetrakis[4-(4-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140756930
4-[10-(4-formylphenyl)-2,7,9,10-tetramethylphenanthren-9-yl]benzaldehyde
CID 58544515
4-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)benzaldehyde
CID 58444291
9,9'-spirobi[fluorene]-2,2',7,7'-tetracarbaldehyde
CID 14334392
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
CID 58607554
CID 58607554
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
2,7,7'-trimethyl-9,9'-spirobi[fluorene]-2'-amine
CID 58309340
2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140757122
methane;4-(3-methylphenyl)benzaldehyde
CID 143253676
2',7'-bis(4-methylphenyl)-2,7-diphenyl-9,9'-spirobi[fluorene];ethane
CID 91153599
2',7'-dimethyl-9,9'-spirobi[fluorene]-2,3,6,7-tetramine
CID 163763499

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde?
The IUPAC name of 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde (CID 58544474) is 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde?
The canonical SMILES for 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde is Cc1ccc2c(c1)C1(c3ccc(-c4ccc(C=O)cc4)cc3-c3cc(-c4ccc(C=O)cc4)ccc31)c1cc(C)ccc1-2.
What is the InChIKey of 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde?
The InChIKey is XVRDURZQUSYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28O2/c1-25-3-15-33-34-16-4-26(2)20-40(34)41(39(33)19-25)37-17-13-31(29-9-5-27(23-42)6-10-29)21-35(37)36-22-32(14-18-38(36)41)30-11-7-28(24-43)8-12-30/h3-24H,1-2H3.
What are the key properties of 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde?
4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde has a molecular weight of 552.67 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-formylphenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-3-yl]benzaldehyde is sourced from PubChem (CID 58544474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).