3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid

C60H41N3O4 — CID 76636409

IUPAC3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(C=Cc2ccc(N(c3ccc(C=Cc4ccc(C=C([N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C=C(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C60H41N3O4/c1-61-57(59(64)65)39-47-20-16-42(17-21-47)12-14-44-24-32-53(33-25-44)63(54-34-26-45(27-35-54)15-13-43-18-22-48(23-19-43)40-58(62-2)60(66)67)55-36-28-46(29-37-55)38-56(50-9-4-3-5-10-50)52-31-30-49-8-6-7-11-51(49)41-52/h3-41H,(H,64,65)(H,66,67)
InChIKeyQPBZWNMEADBQQB-UHFFFAOYSA-N
MW868.00 g/mol
LogP14.93
Rot. Bonds14

About 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid

3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid (PubChem CID 76636409) has the molecular formula C60H41N3O4 and a molecular weight of 868.00 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
PubChem CID76636409
Molecular FormulaC60H41N3O4
Molecular Weight868.00 g/mol
Exact Mass867.31
IUPAC Name3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(C=Cc2ccc(N(c3ccc(C=Cc4ccc(C=C([N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C=C(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C60H41N3O4/c1-61-57(59(64)65)39-47-20-16-42(17-21-47)12-14-44-24-32-53(33-25-44)63(54-34-26-45(27-35-54)15-13-43-18-22-48(23-19-43)40-58(62-2)60(66)67)55-36-28-46(29-37-55)38-56(50-9-4-3-5-10-50)52-31-30-49-8-6-7-11-51(49)41-52/h3-41H,(H,64,65)(H,66,67)
InChIKeyQPBZWNMEADBQQB-UHFFFAOYSA-N
XLogP14.93
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.00
LogP ≤ 514.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
CID 59762718
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 158274558
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 157164674
4-(2,2-dinaphthalen-2-ylethenyl)-N,N-bis[4-(2,2-dinaphthalen-2-ylethenyl)phenyl]aniline;4-(2,2-dipyridin-4-ylethenyl)-N,N-bis[4-(2,2-dipyridin-4-ylethenyl)phenyl]aniline;tris[4-(2,2-diphenylethenyl)phenyl]phosphane
CID 158789945
N,N-diphenyl-4-[2-phenyl-2-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 68997880
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
N,N-bis(4-phenylphenyl)-6-[(E)-2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]ethenyl]naphthalen-2-amine;6-[(E)-2-[4-(dinaphthalen-1-ylamino)phenyl]ethenyl]-N,N-dinaphthalen-1-ylnaphthalen-2-amine;N,N-diphenyl-6-[(E)-1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-2-amine
CID 157421036
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
1-[4-[N-(4-acetylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethanone
CID 91417911

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid (CID 76636409) is 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]C(=Cc1ccc(C=Cc2ccc(N(c3ccc(C=Cc4ccc(C=C([N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C=C(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
The InChIKey is QPBZWNMEADBQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O4/c1-61-57(59(64)65)39-47-20-16-42(17-21-47)12-14-44-24-32-53(33-25-44)63(54-34-26-45(27-35-54)15-13-43-18-22-48(23-19-43)40-58(62-2)60(66)67)55-36-28-46(29-37-55)38-56(50-9-4-3-5-10-50)52-31-30-49-8-6-7-11-51(49)41-52/h3-41H,(H,64,65)(H,66,67).
What are the key properties of 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid has a molecular weight of 868.00 g/mol, XLogP of 14.93, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 76636409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).