(Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C38H29N5S4 — CID 123384444

IUPAC(Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(CCCC)c(-c2cc3c(s2)c2sc(-c4sc(/C=C(\C#N)[N+]#[C-])cc4CCCC)cc2n3-c2ccccc2)s1
InChIInChI=1S/C38H29N5S4/c1-5-7-12-24-16-29(18-26(22-39)41-3)44-35(24)33-20-31-37(46-33)38-32(43(31)28-14-10-9-11-15-28)21-34(47-38)36-25(13-8-6-2)17-30(45-36)19-27(23-40)42-4/h9-11,14-21H,5-8,12-13H2,1-2H3/b26-18-,27-19+
InChIKeyHFYJBUVBBWMUJR-SZNZDIFOSA-N
MW683.95 g/mol
LogP12.62
Rot. Bonds11

About (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 123384444) has the molecular formula C38H29N5S4 and a molecular weight of 683.95 g/mol. Its IUPAC name is (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID123384444
Molecular FormulaC38H29N5S4
Molecular Weight683.95 g/mol
Exact Mass683.13
IUPAC Name(Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(CCCC)c(-c2cc3c(s2)c2sc(-c4sc(/C=C(\C#N)[N+]#[C-])cc4CCCC)cc2n3-c2ccccc2)s1
InChIInChI=1S/C38H29N5S4/c1-5-7-12-24-16-29(18-26(22-39)41-3)44-35(24)33-20-31-37(46-33)38-32(43(31)28-14-10-9-11-15-28)21-34(47-38)36-25(13-8-6-2)17-30(45-36)19-27(23-40)42-4/h9-11,14-21H,5-8,12-13H2,1-2H3/b26-18-,27-19+
InChIKeyHFYJBUVBBWMUJR-SZNZDIFOSA-N
XLogP12.62
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.95
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Related Compounds

2-[[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713191
(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
CID 118713192
(E)-3-[5-[7-tert-butyl-10-[4-(dimethylamino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
CID 145986011
2,2-Difluoro-14-phenyl-6,10,18,22-tetrathia-3-aza-1-azonia-2-boranuidaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(24),4(11),5(9),7,12,14,16,19(23),20-nonaene
CID 177642376
1-Methyl-5-[4-[1-methyl-4,5-bis(2-thienyl)pyrrol-2-yl]phenyl]-2,3-bis(2-thienyl)pyrrole
CID 376727
7-(5,9-Diethyltridecan-7-yl)-4-methyl-10-[5-[5-[2,3,5,6-tetrafluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 57857245
8,22-Difluoro-17-(4-methylphenyl)-3,11,14,25,28-pentathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
CID 58339893
(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile
CID 70652617
(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 88557058
(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile
CID 88557071
2-[[4-[10-[4-(2,2-Dicyanoethenyl)-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 89672010
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 90357203

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 123384444) is (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc(CCCC)c(-c2cc3c(s2)c2sc(-c4sc(/C=C(\C#N)[N+]#[C-])cc4CCCC)cc2n3-c2ccccc2)s1.
What is the InChIKey of (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is HFYJBUVBBWMUJR-SZNZDIFOSA-N. The full InChI is InChI=1S/C38H29N5S4/c1-5-7-12-24-16-29(18-26(22-39)41-3)44-35(24)33-20-31-37(46-33)38-32(43(31)28-14-10-9-11-15-28)21-34(47-38)36-25(13-8-6-2)17-30(45-36)19-27(23-40)42-4/h9-11,14-21H,5-8,12-13H2,1-2H3/b26-18-,27-19+.
What are the key properties of (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 683.95 g/mol, XLogP of 12.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-butyl-5-[10-[3-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123384444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).