2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde

C46H38O4 — CID 163215546

IUPAC2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde
SMILESCc1c(C)c(C)c(-c2c(C)c(-c3ccccc3C=O)c(-c3ccccc3C=O)c(-c3ccccc3C=O)c2-c2ccccc2C=O)c(C)c1C
InChIInChI=1S/C46H38O4/c1-27-28(2)30(4)41(31(5)29(27)3)43-32(6)42(37-19-11-7-15-33(37)23-47)44(38-20-12-8-16-34(38)24-48)46(40-22-14-10-18-36(40)26-50)45(43)39-21-13-9-17-35(39)25-49/h7-26H,1-6H3
InChIKeyDKTDJZXRCBBJDW-UHFFFAOYSA-N
MW654.81 g/mol
LogP11.12
Rot. Bonds9

About 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde

2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde (PubChem CID 163215546) has the molecular formula C46H38O4 and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde
PubChem CID163215546
Molecular FormulaC46H38O4
Molecular Weight654.81 g/mol
Exact Mass654.28
IUPAC Name2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde
SMILESCc1c(C)c(C)c(-c2c(C)c(-c3ccccc3C=O)c(-c3ccccc3C=O)c(-c3ccccc3C=O)c2-c2ccccc2C=O)c(C)c1C
InChIInChI=1S/C46H38O4/c1-27-28(2)30(4)41(31(5)29(27)3)43-32(6)42(37-19-11-7-15-33(37)23-47)44(38-20-12-8-16-34(38)24-48)46(40-22-14-10-18-36(40)26-50)45(43)39-21-13-9-17-35(39)25-49/h7-26H,1-6H3
InChIKeyDKTDJZXRCBBJDW-UHFFFAOYSA-N
XLogP11.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-2-methylphenyl)-2-methylbenzaldehyde
CID 86188059
ethane;2-[10-(2-formylphenyl)anthracen-9-yl]benzaldehyde
CID 143224039
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
2-[5-(2-formylphenyl)-2,6-dimethylnaphthalen-1-yl]benzaldehyde
CID 132539599
3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde
CID 10806410
2-(3,5-dimethylphenyl)benzaldehyde
CID 61025926
2-[4-(2-formylphenyl)naphthalen-1-yl]benzaldehyde
CID 10806790
2-(3-bromo-2,6-difluorophenyl)benzaldehyde
CID 106943268
2-(2-methoxy-4,6-dimethylphenyl)benzaldehyde
CID 106681100
2-(2-hydroxyphenyl)benzaldehyde
CID 15593934
2-(4-methylfuran-3-yl)benzaldehyde
CID 131007556
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde?
The IUPAC name of 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde (CID 163215546) is 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde.
What is the SMILES notation for 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde?
The canonical SMILES for 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde is Cc1c(C)c(C)c(-c2c(C)c(-c3ccccc3C=O)c(-c3ccccc3C=O)c(-c3ccccc3C=O)c2-c2ccccc2C=O)c(C)c1C.
What is the InChIKey of 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde?
The InChIKey is DKTDJZXRCBBJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O4/c1-27-28(2)30(4)41(31(5)29(27)3)43-32(6)42(37-19-11-7-15-33(37)23-47)44(38-20-12-8-16-34(38)24-48)46(40-22-14-10-18-36(40)26-50)45(43)39-21-13-9-17-35(39)25-49/h7-26H,1-6H3.
What are the key properties of 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde?
2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde has a molecular weight of 654.81 g/mol, XLogP of 11.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-tris(2-formylphenyl)-6-methyl-5-(2,3,4,5,6-pentamethylphenyl)phenyl]benzaldehyde is sourced from PubChem (CID 163215546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).