4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde

C50H35N3OS2 — CID 138638442

IUPAC4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3sc(-c4ccc(-c5ccc(C=O)cc5)c5nsnc45)cc32)cc1
InChIInChI=1S/C50H35N3OS2/c1-32-13-21-36(22-14-32)50(37-23-15-33(2)16-24-37)44-29-40(53(38-9-5-3-6-10-38)39-11-7-4-8-12-39)25-26-42(44)49-45(50)30-46(55-49)43-28-27-41(47-48(43)52-56-51-47)35-19-17-34(31-54)18-20-35/h3-31H,1-2H3
InChIKeyDDNMLDVTXXLZHC-UHFFFAOYSA-N
MW757.98 g/mol
LogP13.35
Rot. Bonds8

About 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde

4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde (PubChem CID 138638442) has the molecular formula C50H35N3OS2 and a molecular weight of 757.98 g/mol. Its IUPAC name is 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde
PubChem CID138638442
Molecular FormulaC50H35N3OS2
Molecular Weight757.98 g/mol
Exact Mass757.22
IUPAC Name4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3sc(-c4ccc(-c5ccc(C=O)cc5)c5nsnc45)cc32)cc1
InChIInChI=1S/C50H35N3OS2/c1-32-13-21-36(22-14-32)50(37-23-15-33(2)16-24-37)44-29-40(53(38-9-5-3-6-10-38)39-11-7-4-8-12-39)25-26-42(44)49-45(50)30-46(55-49)43-28-27-41(47-48(43)52-56-51-47)35-19-17-34(31-54)18-20-35/h3-31H,1-2H3
InChIKeyDDNMLDVTXXLZHC-UHFFFAOYSA-N
XLogP13.35
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
2-N,7-N-bis(4-methylphenyl)-9-phenyl-2-N,7-N,9-tris(4-phenylphenyl)fluorene-2,7-diamine
CID 58795183
4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
9-(4-methylphenyl)-9-phenyl-N-(3-phenylphenyl)-N,7-bis(4-phenylphenyl)fluoren-2-amine
CID 90277842
2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
CID 102297463
2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
7-[7-[9,9-diphenyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-diphenylfluoren-2-yl]-N,N,9,9-tetraphenylfluoren-2-amine
CID 101429725
9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-3-yl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 177067075
4-[9-(4-methylphenyl)-2-(4-phenyl-N-(4-phenylphenyl)anilino)fluoren-9-yl]phenol
CID 154985556
N-phenyl-N-[4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)phenyl]-3-[3-(N-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]anilino)phenyl]aniline
CID 138468981

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde?
The IUPAC name of 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde (CID 138638442) is 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde?
The canonical SMILES for 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde is Cc1ccc(C2(c3ccc(C)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3sc(-c4ccc(-c5ccc(C=O)cc5)c5nsnc45)cc32)cc1.
What is the InChIKey of 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde?
The InChIKey is DDNMLDVTXXLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3OS2/c1-32-13-21-36(22-14-32)50(37-23-15-33(2)16-24-37)44-29-40(53(38-9-5-3-6-10-38)39-11-7-4-8-12-39)25-26-42(44)49-45(50)30-46(55-49)43-28-27-41(47-48(43)52-56-51-47)35-19-17-34(31-54)18-20-35/h3-31H,1-2H3.
What are the key properties of 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde?
4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde has a molecular weight of 757.98 g/mol, XLogP of 13.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,4-bis(4-methylphenyl)-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzaldehyde is sourced from PubChem (CID 138638442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).