5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde

C50H42O4 — CID 132539606

IUPAC5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde
SMILESCc1c2ccccc2c2c(-c3c(C=O)cc(C(C)(C)C)cc3C=O)cc3c(C)c4ccccc4c4c(-c5c(C=O)cc(C(C)(C)C)cc5C=O)cc1c2c34
InChIInChI=1S/C50H42O4/c1-27-35-13-9-11-15-37(35)45-42(44-31(25-53)19-34(50(6,7)8)20-32(44)26-54)22-40-28(2)36-14-10-12-16-38(36)46-41(21-39(27)47(45)48(40)46)43-29(23-51)17-33(49(3,4)5)18-30(43)24-52/h9-26H,1-8H3
InChIKeyQAVLWBZJTACUTC-UHFFFAOYSA-N
MW706.88 g/mol
LogP12.69
Rot. Bonds6

About 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde

5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde (PubChem CID 132539606) has the molecular formula C50H42O4 and a molecular weight of 706.88 g/mol. Its IUPAC name is 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde
PubChem CID132539606
Molecular FormulaC50H42O4
Molecular Weight706.88 g/mol
Exact Mass706.31
IUPAC Name5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde
SMILESCc1c2ccccc2c2c(-c3c(C=O)cc(C(C)(C)C)cc3C=O)cc3c(C)c4ccccc4c4c(-c5c(C=O)cc(C(C)(C)C)cc5C=O)cc1c2c34
InChIInChI=1S/C50H42O4/c1-27-35-13-9-11-15-37(35)45-42(44-31(25-53)19-34(50(6,7)8)20-32(44)26-54)22-40-28(2)36-14-10-12-16-38(36)46-41(21-39(27)47(45)48(40)46)43-29(23-51)17-33(49(3,4)5)18-30(43)24-52/h9-26H,1-8H3
InChIKeyQAVLWBZJTACUTC-UHFFFAOYSA-N
XLogP12.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde with MolForge

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Related Compounds

11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 132539601
5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
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2,7-ditert-butyl-9H-fluorene-4-carbaldehyde
CID 87824712
2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde
CID 102581625
5-tert-butyl-3-(2,6-dimethoxyphenyl)-2-hydroxybenzaldehyde
CID 15501148
9,10-dimethylanthracene-2-carbaldehyde
CID 135149055
4-methyl-3-phenylnaphthalene-2-carbaldehyde
CID 102040919
9-tert-butyl-10-methylanthracene
CID 58161441
1-(2,4-ditert-butyl-6-hydroxyphenyl)naphthalene-2-carbaldehyde
CID 15418880
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
ethane;2-[10-(2-formylphenyl)anthracen-9-yl]benzaldehyde
CID 143224039
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
CID 102018966

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde (CID 132539606) is 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde is Cc1c2ccccc2c2c(-c3c(C=O)cc(C(C)(C)C)cc3C=O)cc3c(C)c4ccccc4c4c(-c5c(C=O)cc(C(C)(C)C)cc5C=O)cc1c2c34.
What is the InChIKey of 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde?
The InChIKey is QAVLWBZJTACUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42O4/c1-27-35-13-9-11-15-37(35)45-42(44-31(25-53)19-34(50(6,7)8)20-32(44)26-54)22-40-28(2)36-14-10-12-16-38(36)46-41(21-39(27)47(45)48(40)46)43-29(23-51)17-33(49(3,4)5)18-30(43)24-52/h9-26H,1-8H3.
What are the key properties of 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde?
5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde has a molecular weight of 706.88 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 132539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).