(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C50H39N3O2S — CID 143793361

IUPAC(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C)cc(N(c2cc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc(N(c3cc(C)cc(C)c3)c3cccc4ccccc34)c2)c2cccc3ccccc23)c1
InChIInChI=1S/C50H39N3O2S/c1-32-21-33(2)24-40(23-32)52(47-17-9-13-36-11-5-7-15-45(36)47)42-27-38(49-20-19-44(56-49)29-39(31-51)50(54)55)28-43(30-42)53(41-25-34(3)22-35(4)26-41)48-18-10-14-37-12-6-8-16-46(37)48/h5-30H,1-4H3,(H,54,55)/b39-29-
InChIKeyMJHSEBXXCHNBIT-RGINJTCGSA-N
MW745.95 g/mol
LogP13.89
Rot. Bonds9

About (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 143793361) has the molecular formula C50H39N3O2S and a molecular weight of 745.95 g/mol. Its IUPAC name is (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID143793361
Molecular FormulaC50H39N3O2S
Molecular Weight745.95 g/mol
Exact Mass745.28
IUPAC Name(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C)cc(N(c2cc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc(N(c3cc(C)cc(C)c3)c3cccc4ccccc34)c2)c2cccc3ccccc23)c1
InChIInChI=1S/C50H39N3O2S/c1-32-21-33(2)24-40(23-32)52(47-17-9-13-36-11-5-7-15-45(36)47)42-27-38(49-20-19-44(56-49)29-39(31-51)50(54)55)28-43(30-42)53(41-25-34(3)22-35(4)26-41)48-18-10-14-37-12-6-8-16-46(37)48/h5-30H,1-4H3,(H,54,55)/b39-29-
InChIKeyMJHSEBXXCHNBIT-RGINJTCGSA-N
XLogP13.89
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 513.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253724
(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 143793459
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
(Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile
CID 143793396
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122218801

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 143793361) is (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is Cc1cc(C)cc(N(c2cc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc(N(c3cc(C)cc(C)c3)c3cccc4ccccc34)c2)c2cccc3ccccc23)c1.
What is the InChIKey of (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is MJHSEBXXCHNBIT-RGINJTCGSA-N. The full InChI is InChI=1S/C50H39N3O2S/c1-32-21-33(2)24-40(23-32)52(47-17-9-13-36-11-5-7-15-45(36)47)42-27-38(49-20-19-44(56-49)29-39(31-51)50(54)55)28-43(30-42)53(41-25-34(3)22-35(4)26-41)48-18-10-14-37-12-6-8-16-46(37)48/h5-30H,1-4H3,(H,54,55)/b39-29-.
What are the key properties of (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 745.95 g/mol, XLogP of 13.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 143793361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).