(2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile

C36H25N3O — CID 155052962

IUPAC(2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile
SMILESC#C/C(C#N)=C\C1=C(C)c2ccc(-c3ccc(-c4ccc5nc6c7ccccc7oc6n5c4)cc3)cc2C1(C)C
InChIInChI=1S/C36H25N3O/c1-5-23(20-37)18-30-22(2)28-16-14-26(19-31(28)36(30,3)4)24-10-12-25(13-11-24)27-15-17-33-38-34-29-8-6-7-9-32(29)40-35(34)39(33)21-27/h1,6-19,21H,2-4H3/b23-18+
InChIKeyGTHMVDPTIUYVIE-PTGBLXJZSA-N
MW515.62 g/mol
LogP8.72
Rot. Bonds3

About (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile

(2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile (PubChem CID 155052962) has the molecular formula C36H25N3O and a molecular weight of 515.62 g/mol. Its IUPAC name is (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile.

Molecular Properties

Compound Name(2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile
PubChem CID155052962
Molecular FormulaC36H25N3O
Molecular Weight515.62 g/mol
Exact Mass515.20
IUPAC Name(2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile
SMILESC#C/C(C#N)=C\C1=C(C)c2ccc(-c3ccc(-c4ccc5nc6c7ccccc7oc6n5c4)cc3)cc2C1(C)C
InChIInChI=1S/C36H25N3O/c1-5-23(20-37)18-30-22(2)28-16-14-26(19-31(28)36(30,3)4)24-10-12-25(13-11-24)27-15-17-33-38-34-29-8-6-7-9-32(29)40-35(34)39(33)21-27/h1,6-19,21H,2-4H3/b23-18+
InChIKeyGTHMVDPTIUYVIE-PTGBLXJZSA-N
XLogP8.72
TPSA54.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile with MolForge

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Related Compounds

N-[(1E)-2-[9,9-dimethyl-7-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)fluoren-2-yl]buta-1,3-dienyl]ethanimine
CID 155066058
4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile
CID 134389020
4-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389146
2-[22-[4-(1-benzofuran-2-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-(4-methylphenyl)-1-benzofuran
CID 59413413
4-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389299
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171583538
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171583039
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584829
2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenylpyridine
CID 154602507
2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218012

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile?
The IUPAC name of (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile (CID 155052962) is (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile.
What is the SMILES notation for (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile?
The canonical SMILES for (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile is C#C/C(C#N)=C\C1=C(C)c2ccc(-c3ccc(-c4ccc5nc6c7ccccc7oc6n5c4)cc3)cc2C1(C)C.
What is the InChIKey of (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile?
The InChIKey is GTHMVDPTIUYVIE-PTGBLXJZSA-N. The full InChI is InChI=1S/C36H25N3O/c1-5-23(20-37)18-30-22(2)28-16-14-26(19-31(28)36(30,3)4)24-10-12-25(13-11-24)27-15-17-33-38-34-29-8-6-7-9-32(29)40-35(34)39(33)21-27/h1,6-19,21H,2-4H3/b23-18+.
What are the key properties of (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile?
(2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile has a molecular weight of 515.62 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1,1,3-trimethyl-6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]inden-2-yl]methylidene]but-3-ynenitrile is sourced from PubChem (CID 155052962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).