2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine

C49H37NS — CID 138488724

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine
SMILESC=C/C=C\c1sc2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)cc2c1C
InChIInChI=1S/C49H37NS/c1-3-4-21-48-35(2)47-34-46(30-31-49(47)51-48)50(44-26-22-38(23-27-44)42-19-11-17-40(32-42)36-13-7-5-8-14-36)45-28-24-39(25-29-45)43-20-12-18-41(33-43)37-15-9-6-10-16-37/h3-34H,1H2,2H3/b21-4-
InChIKeyYETMASCDHXDXBK-IGLQUIOVSA-N
MW671.91 g/mol
LogP14.55
Rot. Bonds9

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine

2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine (PubChem CID 138488724) has the molecular formula C49H37NS and a molecular weight of 671.91 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine
PubChem CID138488724
Molecular FormulaC49H37NS
Molecular Weight671.91 g/mol
Exact Mass671.26
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine
SMILESC=C/C=C\c1sc2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)cc2c1C
InChIInChI=1S/C49H37NS/c1-3-4-21-48-35(2)47-34-46(30-31-49(47)51-48)50(44-26-22-38(23-27-44)42-19-11-17-40(32-42)36-13-7-5-8-14-36)45-28-24-39(25-29-45)43-20-12-18-41(33-43)37-15-9-6-10-16-37/h3-34H,1H2,2H3/b21-4-
InChIKeyYETMASCDHXDXBK-IGLQUIOVSA-N
XLogP14.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine with MolForge

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Related Compounds

N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
1-N,4-N-di(dibenzothiophen-2-yl)-2-methyl-4-N-phenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine;(3Z)-penta-1,3-diene;toluene
CID 145169929
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
CID 145448362
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 138467856
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine (CID 138488724) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine is C=C/C=C\c1sc2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)cc2c1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine?
The InChIKey is YETMASCDHXDXBK-IGLQUIOVSA-N. The full InChI is InChI=1S/C49H37NS/c1-3-4-21-48-35(2)47-34-46(30-31-49(47)51-48)50(44-26-22-38(23-27-44)42-19-11-17-40(32-42)36-13-7-5-8-14-36)45-28-24-39(25-29-45)43-20-12-18-41(33-43)37-15-9-6-10-16-37/h3-34H,1H2,2H3/b21-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine?
2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine has a molecular weight of 671.91 g/mol, XLogP of 14.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 138488724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).