4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde

C51H44N2O4 — CID 170691803

IUPAC4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde
SMILESCOc1ccc(N(c2ccc(C=O)cc2)c2cc(C(C)C)c3ccc4c(N(c5ccc(C=O)cc5)c5ccc(C=O)cc5C)cc(C(C)C)c5ccc2c3c54)cc1
InChIInChI=1S/C51H44N2O4/c1-31(2)45-26-48(52(37-12-7-34(28-54)8-13-37)38-16-18-40(57-6)19-17-38)43-22-20-42-46(32(3)4)27-49(44-23-21-41(45)50(43)51(42)44)53(39-14-9-35(29-55)10-15-39)47-24-11-36(30-56)25-33(47)5/h7-32H,1-6H3
InChIKeyFTKZXAJOULLLCE-UHFFFAOYSA-N
MW748.92 g/mol
LogP13.52
Rot. Bonds12

About 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde

4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde (PubChem CID 170691803) has the molecular formula C51H44N2O4 and a molecular weight of 748.92 g/mol. Its IUPAC name is 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde
PubChem CID170691803
Molecular FormulaC51H44N2O4
Molecular Weight748.92 g/mol
Exact Mass748.33
IUPAC Name4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde
SMILESCOc1ccc(N(c2ccc(C=O)cc2)c2cc(C(C)C)c3ccc4c(N(c5ccc(C=O)cc5)c5ccc(C=O)cc5C)cc(C(C)C)c5ccc2c3c54)cc1
InChIInChI=1S/C51H44N2O4/c1-31(2)45-26-48(52(37-12-7-34(28-54)8-13-37)38-16-18-40(57-6)19-17-38)43-22-20-42-46(32(3)4)27-49(44-23-21-41(45)50(43)51(42)44)53(39-14-9-35(29-55)10-15-39)47-24-11-36(30-56)25-33(47)5/h7-32H,1-6H3
InChIKeyFTKZXAJOULLLCE-UHFFFAOYSA-N
XLogP13.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 138572558
N-[4-[2-[4-[2-[4-(N-(2,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,4-dimethyl-N-(4-methylphenyl)aniline
CID 58177550
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde
CID 139834063
1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 88598753
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine
CID 20710079
4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde
CID 89418016
4-(N-(4-formylphenyl)anilino)benzaldehyde;4-methoxy-N-(4-methoxyphenyl)-N-phenylaniline;propane
CID 123717319

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde?
The IUPAC name of 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde (CID 170691803) is 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde?
The canonical SMILES for 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde is COc1ccc(N(c2ccc(C=O)cc2)c2cc(C(C)C)c3ccc4c(N(c5ccc(C=O)cc5)c5ccc(C=O)cc5C)cc(C(C)C)c5ccc2c3c54)cc1.
What is the InChIKey of 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde?
The InChIKey is FTKZXAJOULLLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N2O4/c1-31(2)45-26-48(52(37-12-7-34(28-54)8-13-37)38-16-18-40(57-6)19-17-38)43-22-20-42-46(32(3)4)27-49(44-23-21-41(45)50(43)51(42)44)53(39-14-9-35(29-55)10-15-39)47-24-11-36(30-56)25-33(47)5/h7-32H,1-6H3.
What are the key properties of 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde?
4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde has a molecular weight of 748.92 g/mol, XLogP of 13.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-N-[6-(4-formyl-N-(4-methoxyphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)-3-methylbenzaldehyde is sourced from PubChem (CID 170691803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).