(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one

C54H39N3O2S — CID 166919705

IUPAC(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one
SMILESC/C(C1=C(O)/C(=C\C2=Nc3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)c4cccc2c34)C1=O)=c1/c2cccc3cccc(c32)n1Cc1ccccc1
InChIInChI=1S/C54H39N3O2S/c1-32-18-22-37(23-19-32)57(38-24-20-33(2)21-25-38)48-29-28-47(60-48)39-26-27-44-51-40(39)14-9-15-41(51)45(55-44)30-43-53(58)49(54(43)59)34(3)52-42-16-7-12-36-13-8-17-46(50(36)42)56(52)31-35-10-5-4-6-11-35/h4-30,58H,31H2,1-3H3/b43-30+,52-34+
InChIKeyYYFVSQOYSOHGHG-ULEVPMHUSA-N
MW793.99 g/mol
LogP13.16
Rot. Bonds8

About (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one

(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one (PubChem CID 166919705) has the molecular formula C54H39N3O2S and a molecular weight of 793.99 g/mol. Its IUPAC name is (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one
PubChem CID166919705
Molecular FormulaC54H39N3O2S
Molecular Weight793.99 g/mol
Exact Mass793.28
IUPAC Name(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one
SMILESC/C(C1=C(O)/C(=C\C2=Nc3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)c4cccc2c34)C1=O)=c1/c2cccc3cccc(c32)n1Cc1ccccc1
InChIInChI=1S/C54H39N3O2S/c1-32-18-22-37(23-19-32)57(38-24-20-33(2)21-25-38)48-29-28-47(60-48)39-26-27-44-51-40(39)14-9-15-41(51)45(55-44)30-43-53(58)49(54(43)59)34(3)52-42-16-7-12-36-13-8-17-46(50(36)42)56(52)31-35-10-5-4-6-11-35/h4-30,58H,31H2,1-3H3/b43-30+,52-34+
InChIKeyYYFVSQOYSOHGHG-ULEVPMHUSA-N
XLogP13.16
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.99
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one?
The IUPAC name of (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one (CID 166919705) is (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one is C/C(C1=C(O)/C(=C\C2=Nc3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)c4cccc2c34)C1=O)=c1/c2cccc3cccc(c32)n1Cc1ccccc1.
What is the InChIKey of (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one?
The InChIKey is YYFVSQOYSOHGHG-ULEVPMHUSA-N. The full InChI is InChI=1S/C54H39N3O2S/c1-32-18-22-37(23-19-32)57(38-24-20-33(2)21-25-38)48-29-28-47(60-48)39-26-27-44-51-40(39)14-9-15-41(51)45(55-44)30-43-53(58)49(54(43)59)34(3)52-42-16-7-12-36-13-8-17-46(50(36)42)56(52)31-35-10-5-4-6-11-35/h4-30,58H,31H2,1-3H3/b43-30+,52-34+.
What are the key properties of (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one?
(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one has a molecular weight of 793.99 g/mol, XLogP of 13.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 166919705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).