(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C122H128N6S6 — CID 118082052

IUPAC(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc6c(c5)C(CCCCCCCCCC)(CCCCCCCCCC)c5cc(N(c7ccccc7)c7ccccc7)ccc5-6)c(-c5sc(-c6ccc(/C=C(\C#N)[N+]#[C-])s6)cc5-c5ccc6c(c5)C(CCCCCCCCCC)(CCCCCCCCCC)c5cc(N(c7ccccc7)c7ccccc7)ccc5-6)s4)s3)s2)s1
InChIInChI=1S/C122H128N6S6/c1-7-11-15-19-23-27-31-47-75-121(76-48-32-28-24-20-16-12-8-2)107-79-89(59-65-101(107)103-67-61-97(83-109(103)121)127(93-51-39-35-40-52-93)94-53-41-36-42-54-94)105-85-117(115-70-64-100(130-115)82-92(88-124)126-6)133-119(105)120-106(86-118(134-120)116-74-73-114(132-116)113-72-71-112(131-113)111-69-63-99(129-111)81-91(87-123)125-5)90-60-66-102-104-68-62-98(128(95-55-43-37-44-56-95)96-57-45-38-46-58-96)84-110(104)122(108(102)80-90,77-49-33-29-25-21-17-13-9-3)78-50-34-30-26-22-18-14-10-4/h35-46,51-74,79-86H,7-34,47-50,75-78H2,1-4H3/b91-81-,92-82+
InChIKeyAOBRUHXOWDCHKS-FPKSMPSRSA-N
MW1870.81 g/mol
LogP40.89
Rot. Bonds51

About (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 118082052) has the molecular formula C122H128N6S6 and a molecular weight of 1870.81 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID118082052
Molecular FormulaC122H128N6S6
Molecular Weight1870.81 g/mol
Exact Mass1868.85
IUPAC Name(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc6c(c5)C(CCCCCCCCCC)(CCCCCCCCCC)c5cc(N(c7ccccc7)c7ccccc7)ccc5-6)c(-c5sc(-c6ccc(/C=C(\C#N)[N+]#[C-])s6)cc5-c5ccc6c(c5)C(CCCCCCCCCC)(CCCCCCCCCC)c5cc(N(c7ccccc7)c7ccccc7)ccc5-6)s4)s3)s2)s1
InChIInChI=1S/C122H128N6S6/c1-7-11-15-19-23-27-31-47-75-121(76-48-32-28-24-20-16-12-8-2)107-79-89(59-65-101(107)103-67-61-97(83-109(103)121)127(93-51-39-35-40-52-93)94-53-41-36-42-54-94)105-85-117(115-70-64-100(130-115)82-92(88-124)126-6)133-119(105)120-106(86-118(134-120)116-74-73-114(132-116)113-72-71-112(131-113)111-69-63-99(129-111)81-91(87-123)125-5)90-60-66-102-104-68-62-98(128(95-55-43-37-44-56-95)96-57-45-38-46-58-96)84-110(104)122(108(102)80-90,77-49-33-29-25-21-17-13-9-3)78-50-34-30-26-22-18-14-10-4/h35-46,51-74,79-86H,7-34,47-50,75-78H2,1-4H3/b91-81-,92-82+
InChIKeyAOBRUHXOWDCHKS-FPKSMPSRSA-N
XLogP40.89
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001870.81
LogP ≤ 540.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Related Compounds

2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 59582557
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
(Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane
CID 160657629
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 70988880
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 118082052) is (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc6c(c5)C(CCCCCCCCCC)(CCCCCCCCCC)c5cc(N(c7ccccc7)c7ccccc7)ccc5-6)c(-c5sc(-c6ccc(/C=C(\C#N)[N+]#[C-])s6)cc5-c5ccc6c(c5)C(CCCCCCCCCC)(CCCCCCCCCC)c5cc(N(c7ccccc7)c7ccccc7)ccc5-6)s4)s3)s2)s1.
What is the InChIKey of (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is AOBRUHXOWDCHKS-FPKSMPSRSA-N. The full InChI is InChI=1S/C122H128N6S6/c1-7-11-15-19-23-27-31-47-75-121(76-48-32-28-24-20-16-12-8-2)107-79-89(59-65-101(107)103-67-61-97(83-109(103)121)127(93-51-39-35-40-52-93)94-53-41-36-42-54-94)105-85-117(115-70-64-100(130-115)82-92(88-124)126-6)133-119(105)120-106(86-118(134-120)116-74-73-114(132-116)113-72-71-112(131-113)111-69-63-99(129-111)81-91(87-123)125-5)90-60-66-102-104-68-62-98(128(95-55-43-37-44-56-95)96-57-45-38-46-58-96)84-110(104)122(108(102)80-90,77-49-33-29-25-21-17-13-9-3)78-50-34-30-26-22-18-14-10-4/h35-46,51-74,79-86H,7-34,47-50,75-78H2,1-4H3/b91-81-,92-82+.
What are the key properties of (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 1870.81 g/mol, XLogP of 40.89, 51 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 118082052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).