6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate

C46H46N4O6 — CID 101056880

IUPAC6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
SMILESN#C/C(=C\c1ccc2c(c1)c1ccccc1n2CCCCO)C(=O)OCCCCCCOC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2CCCCO
InChIInChI=1S/C46H46N4O6/c47-31-35(27-33-17-19-43-39(29-33)37-13-3-5-15-41(37)49(43)21-7-9-23-51)45(53)55-25-11-1-2-12-26-56-46(54)36(32-48)28-34-18-20-44-40(30-34)38-14-4-6-16-42(38)50(44)22-8-10-24-52/h3-6,13-20,27-30,51-52H,1-2,7-12,21-26H2/b35-27+,36-28+
InChIKeyBHNWMYVASAQVMZ-JEVCVBCSSA-N
MW750.90 g/mol
LogP8.61
Rot. Bonds19

About 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate

6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate (PubChem CID 101056880) has the molecular formula C46H46N4O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
PubChem CID101056880
Molecular FormulaC46H46N4O6
Molecular Weight750.90 g/mol
Exact Mass750.34
IUPAC Name6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
SMILESN#C/C(=C\c1ccc2c(c1)c1ccccc1n2CCCCO)C(=O)OCCCCCCOC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2CCCCO
InChIInChI=1S/C46H46N4O6/c47-31-35(27-33-17-19-43-39(29-33)37-13-3-5-15-41(37)49(43)21-7-9-23-51)45(53)55-25-11-1-2-12-26-56-46(54)36(32-48)28-34-18-20-44-40(30-34)38-14-4-6-16-42(38)50(44)22-8-10-24-52/h3-6,13-20,27-30,51-52H,1-2,7-12,21-26H2/b35-27+,36-28+
InChIKeyBHNWMYVASAQVMZ-JEVCVBCSSA-N
XLogP8.61
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate
CID 59899418
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
CID 101167613
5-(3-methoxycarbazol-9-yl)pentan-1-ol
CID 153297193
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
CID 90257331
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate?
The IUPAC name of 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate (CID 101056880) is 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate.
What is the SMILES notation for 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate?
The canonical SMILES for 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate is N#C/C(=C\c1ccc2c(c1)c1ccccc1n2CCCCO)C(=O)OCCCCCCOC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2CCCCO.
What is the InChIKey of 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate?
The InChIKey is BHNWMYVASAQVMZ-JEVCVBCSSA-N. The full InChI is InChI=1S/C46H46N4O6/c47-31-35(27-33-17-19-43-39(29-33)37-13-3-5-15-41(37)49(43)21-7-9-23-51)45(53)55-25-11-1-2-12-26-56-46(54)36(32-48)28-34-18-20-44-40(30-34)38-14-4-6-16-42(38)50(44)22-8-10-24-52/h3-6,13-20,27-30,51-52H,1-2,7-12,21-26H2/b35-27+,36-28+.
What are the key properties of 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate?
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate has a molecular weight of 750.90 g/mol, XLogP of 8.61, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate is sourced from PubChem (CID 101056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).