(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid

C39H48N2O2 — CID 58239561

IUPAC(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1)C(=O)O
InChIInChI=1S/C39H48N2O2/c1-6-10-22-39(23-11-7-2)35-27-31(30-16-14-29(15-17-30)26-37(40-5)38(42)43)18-20-33(35)34-21-19-32(28-36(34)39)41(24-12-8-3)25-13-9-4/h14-21,26-28H,6-13,22-25H2,1-4H3,(H,42,43)/b37-26-
InChIKeyHUPBUDGXHPVECA-UOZKZNBHSA-N
MW576.83 g/mol
LogP10.75
Rot. Bonds16

About (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid

(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid (PubChem CID 58239561) has the molecular formula C39H48N2O2 and a molecular weight of 576.83 g/mol. Its IUPAC name is (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
PubChem CID58239561
Molecular FormulaC39H48N2O2
Molecular Weight576.83 g/mol
Exact Mass576.37
IUPAC Name(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1)C(=O)O
InChIInChI=1S/C39H48N2O2/c1-6-10-22-39(23-11-7-2)35-27-31(30-16-14-29(15-17-30)26-37(40-5)38(42)43)18-20-33(35)34-21-19-32(28-36(34)39)41(24-12-8-3)25-13-9-4/h14-21,26-28H,6-13,22-25H2,1-4H3,(H,42,43)/b37-26-
InChIKeyHUPBUDGXHPVECA-UOZKZNBHSA-N
XLogP10.75
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine
CID 158749313
(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975593
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594
(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
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
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 76608055
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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid (CID 58239561) is (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?
The InChIKey is HUPBUDGXHPVECA-UOZKZNBHSA-N. The full InChI is InChI=1S/C39H48N2O2/c1-6-10-22-39(23-11-7-2)35-27-31(30-16-14-29(15-17-30)26-37(40-5)38(42)43)18-20-33(35)34-21-19-32(28-36(34)39)41(24-12-8-3)25-13-9-4/h14-21,26-28H,6-13,22-25H2,1-4H3,(H,42,43)/b37-26-.
What are the key properties of (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid has a molecular weight of 576.83 g/mol, XLogP of 10.75, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 58239561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).