4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde

C34H23NO — CID 139834063

IUPAC4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde
SMILESCc1ccccc1N(c1ccc(C=O)cc1)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C34H23NO/c1-22-7-2-3-14-31(22)35(25-17-15-23(21-36)16-18-25)32-20-19-29-27-11-5-9-24-8-4-10-26(33(24)27)28-12-6-13-30(32)34(28)29/h2-21H,1H3
InChIKeyHGTPHXITKDDICG-UHFFFAOYSA-N
MW461.56 g/mol
LogP9.33
Rot. Bonds4

About 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde

4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde (PubChem CID 139834063) has the molecular formula C34H23NO and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde.

Molecular Properties

Compound Name4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde
PubChem CID139834063
Molecular FormulaC34H23NO
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde
SMILESCc1ccccc1N(c1ccc(C=O)cc1)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C34H23NO/c1-22-7-2-3-14-31(22)35(25-17-15-23(21-36)16-18-25)32-20-19-29-27-11-5-9-24-8-4-10-26(33(24)27)28-12-6-13-30(32)34(28)29/h2-21H,1H3
InChIKeyHGTPHXITKDDICG-UHFFFAOYSA-N
XLogP9.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[4-[4-[(E)-2-[4-[4-(2-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(2-methylphenyl)naphthalen-1-amine
CID 89068089
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
N-(2-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]naphthalen-1-amine
CID 89074731
N-(2-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 89067942
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-(4-methylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6,8,10(30),11(27),12,14(28),15,17,19(29),20,22,24-pentadecaen-5-amine
CID 20733595
3-N,3-N,10-N-tris(4-methylphenyl)-10-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
CID 20789612
N,N-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21,23,25(29),26-pentadecaen-10-amine
CID 23534519
CID 87373234
CID 87373234
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
N-(2-methylphenyl)-N-phenanthren-4-ylphenanthren-1-amine
CID 140898010
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 165110589

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde?
The IUPAC name of 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde (CID 139834063) is 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde.
What is the SMILES notation for 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde?
The canonical SMILES for 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde is Cc1ccccc1N(c1ccc(C=O)cc1)c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde?
The InChIKey is HGTPHXITKDDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO/c1-22-7-2-3-14-31(22)35(25-17-15-23(21-36)16-18-25)32-20-19-29-27-11-5-9-24-8-4-10-26(33(24)27)28-12-6-13-30(32)34(28)29/h2-21H,1H3.
What are the key properties of 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde?
4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde has a molecular weight of 461.56 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-N-perylen-3-ylanilino)benzaldehyde is sourced from PubChem (CID 139834063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).