[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate

C62H56N6O2S2 — CID 59742248

IUPAC[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate
SMILESCCC(CC(C)(C#N)C(=O)Oc1ccc(-c2ccc(-n3c4ccc(N(C)C)cc4c4cc(N(C)C)ccc43)cn2)c(C)c1)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)cc1
InChIInChI=1S/C62H56N6O2S2/c1-8-42(43-19-21-44(22-20-43)57-31-32-58(71-57)59-33-34-60(72-59)67(45-15-11-9-12-16-45)46-17-13-10-14-18-46)38-62(3,40-63)61(69)70-50-26-27-51(41(2)35-50)54-28-23-49(39-64-54)68-55-29-24-47(65(4)5)36-52(55)53-37-48(66(6)7)25-30-56(53)68/h9-37,39,42H,8,38H2,1-7H3
InChIKeyANPAWUCTGRGOJD-UHFFFAOYSA-N
MW981.30 g/mol
LogP16.23
Rot. Bonds15

About [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate

[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate (PubChem CID 59742248) has the molecular formula C62H56N6O2S2 and a molecular weight of 981.30 g/mol. Its IUPAC name is [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate.

Molecular Properties

Compound Name[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate
PubChem CID59742248
Molecular FormulaC62H56N6O2S2
Molecular Weight981.30 g/mol
Exact Mass980.39
IUPAC Name[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate
SMILESCCC(CC(C)(C#N)C(=O)Oc1ccc(-c2ccc(-n3c4ccc(N(C)C)cc4c4cc(N(C)C)ccc43)cn2)c(C)c1)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)cc1
InChIInChI=1S/C62H56N6O2S2/c1-8-42(43-19-21-44(22-20-43)57-31-32-58(71-57)59-33-34-60(72-59)67(45-15-11-9-12-16-45)46-17-13-10-14-18-46)38-62(3,40-63)61(69)70-50-26-27-51(41(2)35-50)54-28-23-49(39-64-54)68-55-29-24-47(65(4)5)36-52(55)53-37-48(66(6)7)25-30-56(53)68/h9-37,39,42H,8,38H2,1-7H3
InChIKeyANPAWUCTGRGOJD-UHFFFAOYSA-N
XLogP16.23
TPSA77.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.30
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate
CID 59742262
(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile
CID 130310513
(Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 130310515
(Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 130310516
[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate;methane
CID 160111309
[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane
CID 160719702
(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile
CID 158997113

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate?
The IUPAC name of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate (CID 59742248) is [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate.
What is the SMILES notation for [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate?
The canonical SMILES for [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate is CCC(CC(C)(C#N)C(=O)Oc1ccc(-c2ccc(-n3c4ccc(N(C)C)cc4c4cc(N(C)C)ccc43)cn2)c(C)c1)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)cc1.
What is the InChIKey of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate?
The InChIKey is ANPAWUCTGRGOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N6O2S2/c1-8-42(43-19-21-44(22-20-43)57-31-32-58(71-57)59-33-34-60(72-59)67(45-15-11-9-12-16-45)46-17-13-10-14-18-46)38-62(3,40-63)61(69)70-50-26-27-51(41(2)35-50)54-28-23-49(39-64-54)68-55-29-24-47(65(4)5)36-52(55)53-37-48(66(6)7)25-30-56(53)68/h9-37,39,42H,8,38H2,1-7H3.
What are the key properties of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate?
[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate has a molecular weight of 981.30 g/mol, XLogP of 16.23, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate is sourced from PubChem (CID 59742248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).