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

C34H27N3O — CID 155066058

IUPACN-[(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
SMILESC=C/C(=C\N=C\C)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc5c6ccccc6oc5n4c3)ccc1-2
InChIInChI=1S/C34H27N3O/c1-5-21(19-35-6-2)22-11-14-25-26-15-12-23(18-29(26)34(3,4)28(25)17-22)24-13-16-31-36-32-27-9-7-8-10-30(27)38-33(32)37(31)20-24/h5-20H,1H2,2-4H3/b21-19+,35-6+
InChIKeyXTFREYOLBZBGRO-XKPHFPESSA-N
MW493.61 g/mol
LogP8.82
Rot. Bonds4

About 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

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 (PubChem CID 155066058) has the molecular formula C34H27N3O and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155066058
Molecular FormulaC34H27N3O
Molecular Weight493.61 g/mol
Exact Mass493.22
IUPAC NameN-[(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
SMILESC=C/C(=C\N=C\C)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc5c6ccccc6oc5n4c3)ccc1-2
InChIInChI=1S/C34H27N3O/c1-5-21(19-35-6-2)22-11-14-25-26-15-12-23(18-29(26)34(3,4)28(25)17-22)24-13-16-31-36-32-27-9-7-8-10-30(27)38-33(32)37(31)20-24/h5-20H,1H2,2-4H3/b21-19+,35-6+
InChIKeyXTFREYOLBZBGRO-XKPHFPESSA-N
XLogP8.82
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
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-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218012
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-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389153
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
2-dibenzofuran-2-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 153368936
3-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410373
2-(4-dibenzofuran-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146649093
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]dibenzofuran
CID 144925010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\N=C\C)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc5c6ccccc6oc5n4c3)ccc1-2.
What is the InChIKey of 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?
The InChIKey is XTFREYOLBZBGRO-XKPHFPESSA-N. The full InChI is InChI=1S/C34H27N3O/c1-5-21(19-35-6-2)22-11-14-25-26-15-12-23(18-29(26)34(3,4)28(25)17-22)24-13-16-31-36-32-27-9-7-8-10-30(27)38-33(32)37(31)20-24/h5-20H,1H2,2-4H3/b21-19+,35-6+.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 8.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155066058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).