8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile

C34H17N3O2 — CID 138552114

IUPAC8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile
SMILESN#Cc1ccc(N2c3ccc(C#N)cc3-c3cccc4c(C=C5C(=O)c6ccccc6C5=O)ccc2c34)cc1
InChIInChI=1S/C34H17N3O2/c35-18-20-8-12-23(13-9-20)37-30-14-10-21(19-36)16-28(30)25-7-3-6-24-22(11-15-31(37)32(24)25)17-29-33(38)26-4-1-2-5-27(26)34(29)39/h1-17H
InChIKeyPQFQUYJGHHWXAM-UHFFFAOYSA-N
MW499.53 g/mol
LogP7.50
Rot. Bonds2

About 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile

8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile (PubChem CID 138552114) has the molecular formula C34H17N3O2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile.

Molecular Properties

Compound Name8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile
PubChem CID138552114
Molecular FormulaC34H17N3O2
Molecular Weight499.53 g/mol
Exact Mass499.13
IUPAC Name8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile
SMILESN#Cc1ccc(N2c3ccc(C#N)cc3-c3cccc4c(C=C5C(=O)c6ccccc6C5=O)ccc2c34)cc1
InChIInChI=1S/C34H17N3O2/c35-18-20-8-12-23(13-9-20)37-30-14-10-21(19-36)16-28(30)25-7-3-6-24-22(11-15-31(37)32(24)25)17-29-33(38)26-4-1-2-5-27(26)34(29)39/h1-17H
InChIKeyPQFQUYJGHHWXAM-UHFFFAOYSA-N
XLogP7.50
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methyl-8-(4-methylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]indene-1,3-dione
CID 138551590
2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138551655
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
9-oxofluorene-3-carbonitrile
CID 1237535
2-ethylidene-1,3-dioxoindene-5-carbonitrile
CID 145350850
4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile
CID 122435770
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-4-yl]-3-methylbenzonitrile
CID 148507420
(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile
CID 139447527
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine
CID 157428693
[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate
CID 166181762

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile?
The IUPAC name of 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile (CID 138552114) is 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile.
What is the SMILES notation for 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile?
The canonical SMILES for 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile is N#Cc1ccc(N2c3ccc(C#N)cc3-c3cccc4c(C=C5C(=O)c6ccccc6C5=O)ccc2c34)cc1.
What is the InChIKey of 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile?
The InChIKey is PQFQUYJGHHWXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N3O2/c35-18-20-8-12-23(13-9-20)37-30-14-10-21(19-36)16-28(30)25-7-3-6-24-22(11-15-31(37)32(24)25)17-29-33(38)26-4-1-2-5-27(26)34(29)39/h1-17H.
What are the key properties of 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile?
8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile has a molecular weight of 499.53 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile is sourced from PubChem (CID 138552114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).