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

C34H23NO2 — CID 138551590

IUPAC2-[[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
SMILESCc1ccc(N2c3ccc(C)cc3-c3cccc4c(C=C5C(=O)c6ccccc6C5=O)ccc2c34)cc1
InChIInChI=1S/C34H23NO2/c1-20-10-14-23(15-11-20)35-30-16-12-21(2)18-28(30)25-9-5-8-24-22(13-17-31(35)32(24)25)19-29-33(36)26-6-3-4-7-27(26)34(29)37/h3-19H,1-2H3
InChIKeyFCUKNBFGAFEBBH-UHFFFAOYSA-N
MW477.56 g/mol
LogP8.37
Rot. Bonds2

About 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

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 (PubChem CID 138551590) has the molecular formula C34H23NO2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID138551590
Molecular FormulaC34H23NO2
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name2-[[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
SMILESCc1ccc(N2c3ccc(C)cc3-c3cccc4c(C=C5C(=O)c6ccccc6C5=O)ccc2c34)cc1
InChIInChI=1S/C34H23NO2/c1-20-10-14-23(15-11-20)35-30-16-12-21(2)18-28(30)25-9-5-8-24-22(13-17-31(35)32(24)25)19-29-33(36)26-6-3-4-7-27(26)34(29)37/h3-19H,1-2H3
InChIKeyFCUKNBFGAFEBBH-UHFFFAOYSA-N
XLogP8.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
2-[[7,7-dimethyl-12-(4-methylphenyl)naphtho[1,2-b]quinolin-9-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355556
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8,12-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170183676
4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171740527
14-chloro-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 129092357
3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one
CID 121420467
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1353396
(5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 94849062
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 162433874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2c3ccc(C)cc3-c3cccc4c(C=C5C(=O)c6ccccc6C5=O)ccc2c34)cc1.
What is the InChIKey of 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?
The InChIKey is FCUKNBFGAFEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO2/c1-20-10-14-23(15-11-20)35-30-16-12-21(2)18-28(30)25-9-5-8-24-22(13-17-31(35)32(24)25)19-29-33(36)26-6-3-4-7-27(26)34(29)37/h3-19H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 477.56 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).