11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene

C44H34N2O2 — CID 144886933

IUPAC11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene
SMILESC=C(/N=C(\C)c1ccccc1)c1ccccc1-n1c2ccccc2c2ccc3c4ccccc4c(=O)oc3c21.C=C(C)c1ccccc1
InChIInChI=1S/C35H24N2O2.C9H10/c1-22(24-12-4-3-5-13-24)36-23(2)25-14-8-10-18-31(25)37-32-19-11-9-16-27(32)28-20-21-29-26-15-6-7-17-30(26)35(38)39-34(29)33(28)37;1-8(2)9-6-4-3-5-7-9/h3-21H,2H2,1H3;3-7H,1H2,2H3/b36-22+;
InChIKeyYWMWESYPMJTTEJ-CQNQISPZSA-N
MW622.77 g/mol
LogP11.24
Rot. Bonds5

About 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene

11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene (PubChem CID 144886933) has the molecular formula C44H34N2O2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene
PubChem CID144886933
Molecular FormulaC44H34N2O2
Molecular Weight622.77 g/mol
Exact Mass622.26
IUPAC Name11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene
SMILESC=C(/N=C(\C)c1ccccc1)c1ccccc1-n1c2ccccc2c2ccc3c4ccccc4c(=O)oc3c21.C=C(C)c1ccccc1
InChIInChI=1S/C35H24N2O2.C9H10/c1-22(24-12-4-3-5-13-24)36-23(2)25-14-8-10-18-31(25)37-32-19-11-9-16-27(32)28-20-21-29-26-15-6-7-17-30(26)35(38)39-34(29)33(28)37;1-8(2)9-6-4-3-5-7-9/h3-21H,2H2,1H3;3-7H,1H2,2H3/b36-22+;
InChIKeyYWMWESYPMJTTEJ-CQNQISPZSA-N
XLogP11.24
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11-phenylisochromeno[3,4-a]carbazol-13-one
CID 118248339
11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one
CID 118248412
N-(1-carbazol-9-ylethenyl)-1-phenylethanimine
CID 174072422
3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one
CID 118248343
9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one
CID 118248294
11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one
CID 122677290
6-methyl-11-phenylisochromeno[3,4-a]carbazol-13-one
CID 118248474
1-(4-carbazol-9-ylphenyl)-N-(1-phenylethenyl)ethanimine;9,9-diphenyl-4-prop-1-en-2-ylfluorene
CID 145237212
N'-[1-(7-carbazol-9-yldibenzofuran-1-yl)ethenyl]-N-(1-naphthalen-2-ylethylidene)naphthalene-2-carboximidamide
CID 170283513
1-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)quinolin-8-yl]phenyl]-N-(1-phenylethenyl)ethanimine
CID 142621830
12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 166949544

Frequently Asked Questions

What is the IUPAC name of 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene?
The IUPAC name of 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene (CID 144886933) is 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene.
What is the SMILES notation for 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene?
The canonical SMILES for 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene is C=C(/N=C(\C)c1ccccc1)c1ccccc1-n1c2ccccc2c2ccc3c4ccccc4c(=O)oc3c21.C=C(C)c1ccccc1.
What is the InChIKey of 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene?
The InChIKey is YWMWESYPMJTTEJ-CQNQISPZSA-N. The full InChI is InChI=1S/C35H24N2O2.C9H10/c1-22(24-12-4-3-5-13-24)36-23(2)25-14-8-10-18-31(25)37-32-19-11-9-16-27(32)28-20-21-29-26-15-6-7-17-30(26)35(38)39-34(29)33(28)37;1-8(2)9-6-4-3-5-7-9/h3-21H,2H2,1H3;3-7H,1H2,2H3/b36-22+;.
What are the key properties of 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene?
11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene has a molecular weight of 622.77 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[1-(1-phenylethylideneamino)ethenyl]phenyl]isochromeno[3,4-a]carbazol-13-one;prop-1-en-2-ylbenzene is sourced from PubChem (CID 144886933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).