(Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile

C38H21F3N2O2 — CID 58029044

IUPAC(Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1ccc2c(c1)oc1cc3c(cc12)oc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc13)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H21F3N2O2/c1-22-3-7-25(8-4-22)27(21-42)15-23-5-13-29-31-19-37-32(20-36(31)44-34(29)17-23)30-14-6-24(18-35(30)45-37)16-33(43-2)26-9-11-28(12-10-26)38(39,40)41/h3-20H,1H3/b27-15+,33-16-
InChIKeyUQESCMYDABZHJV-JKUNDZTPSA-N
MW594.59 g/mol
LogP11.29
Rot. Bonds4

About (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 58029044) has the molecular formula C38H21F3N2O2 and a molecular weight of 594.59 g/mol. Its IUPAC name is (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID58029044
Molecular FormulaC38H21F3N2O2
Molecular Weight594.59 g/mol
Exact Mass594.16
IUPAC Name(Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1ccc2c(c1)oc1cc3c(cc12)oc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc13)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H21F3N2O2/c1-22-3-7-25(8-4-22)27(21-42)15-23-5-13-29-31-19-37-32(20-36(31)44-34(29)17-23)30-14-6-24(18-35(30)45-37)16-33(43-2)26-9-11-28(12-10-26)38(39,40)41/h3-20H,1H3/b27-15+,33-16-
InChIKeyUQESCMYDABZHJV-JKUNDZTPSA-N
XLogP11.29
TPSA54.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 58029044) is (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile is [C-]#[N+]/C(=C\c1ccc2c(c1)oc1cc3c(cc12)oc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc13)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is UQESCMYDABZHJV-JKUNDZTPSA-N. The full InChI is InChI=1S/C38H21F3N2O2/c1-22-3-7-25(8-4-22)27(21-42)15-23-5-13-29-31-19-37-32(20-36(31)44-34(29)17-23)30-14-6-24(18-35(30)45-37)16-33(43-2)26-9-11-28(12-10-26)38(39,40)41/h3-20H,1H3/b27-15+,33-16-.
What are the key properties of (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 594.59 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[17-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 58029044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).