5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde

C47H30O4 — CID 142029101

IUPAC5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(C=O)cc3)C=Cc3c4c(c5ccc(C=O)cc5c3O2)-c2ccccc2C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C47H30O4/c1-50-33-21-19-32(20-22-33)46(31-17-14-29(27-48)15-18-31)25-24-38-44-43(36-23-16-30(28-49)26-39(36)45(38)51-46)37-10-4-7-13-42(37)47(44)40-11-5-2-8-34(40)35-9-3-6-12-41(35)47/h2-28H,1H3
InChIKeyXLXRCCDCXBIFFR-UHFFFAOYSA-N
MW658.75 g/mol
LogP10.17
Rot. Bonds5

About 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde

5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde (PubChem CID 142029101) has the molecular formula C47H30O4 and a molecular weight of 658.75 g/mol. Its IUPAC name is 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde.

Molecular Properties

Compound Name5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde
PubChem CID142029101
Molecular FormulaC47H30O4
Molecular Weight658.75 g/mol
Exact Mass658.21
IUPAC Name5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(C=O)cc3)C=Cc3c4c(c5ccc(C=O)cc5c3O2)-c2ccccc2C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C47H30O4/c1-50-33-21-19-32(20-22-33)46(31-17-14-29(27-48)15-18-31)25-24-38-44-43(36-23-16-30(28-49)26-39(36)45(38)51-46)37-10-4-7-13-42(37)47(44)40-11-5-2-8-34(40)35-9-3-6-12-41(35)47/h2-28H,1H3
InChIKeyXLXRCCDCXBIFFR-UHFFFAOYSA-N
XLogP10.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde with MolForge

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Related Compounds

5-(9,9-dimethylfluoren-2-yl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 168851865
4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine
CID 122381778
5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 168851512
21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307143
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307146
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 171403312
methyl 4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]benzoate
CID 168851900
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]
CID 142066878
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148

Frequently Asked Questions

What is the IUPAC name of 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde?
The IUPAC name of 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde (CID 142029101) is 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde.
What is the SMILES notation for 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde?
The canonical SMILES for 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde is COc1ccc(C2(c3ccc(C=O)cc3)C=Cc3c4c(c5ccc(C=O)cc5c3O2)-c2ccccc2C42c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde?
The InChIKey is XLXRCCDCXBIFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30O4/c1-50-33-21-19-32(20-22-33)46(31-17-14-29(27-48)15-18-31)25-24-38-44-43(36-23-16-30(28-49)26-39(36)45(38)51-46)37-10-4-7-13-42(37)47(44)40-11-5-2-8-34(40)35-9-3-6-12-41(35)47/h2-28H,1H3.
What are the key properties of 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde?
5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde has a molecular weight of 658.75 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-formylphenyl)-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,9'-fluorene]-10-carbaldehyde is sourced from PubChem (CID 142029101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).