2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one

C33H29N3O — CID 86621142

IUPAC2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one
SMILESCN1CC2CN(c3ccc4c(c3)C(=O)c3cc(N=C(c5ccccc5)c5ccccc5)ccc3-4)CC2C1
InChIInChI=1S/C33H29N3O/c1-35-18-24-20-36(21-25(24)19-35)27-13-15-29-28-14-12-26(16-30(28)33(37)31(29)17-27)34-32(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,24-25H,18-21H2,1H3
InChIKeyYABFOVKVCFSTDO-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.06
Rot. Bonds4

About 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one

2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one (PubChem CID 86621142) has the molecular formula C33H29N3O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one
PubChem CID86621142
Molecular FormulaC33H29N3O
Molecular Weight483.62 g/mol
Exact Mass483.23
IUPAC Name2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one
SMILESCN1CC2CN(c3ccc4c(c3)C(=O)c3cc(N=C(c5ccccc5)c5ccccc5)ccc3-4)CC2C1
InChIInChI=1S/C33H29N3O/c1-35-18-24-20-36(21-25(24)19-35)27-13-15-29-28-14-12-26(16-30(28)33(37)31(29)17-27)34-32(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,24-25H,18-21H2,1H3
InChIKeyYABFOVKVCFSTDO-UHFFFAOYSA-N
XLogP6.06
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one?
The IUPAC name of 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one (CID 86621142) is 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one.
What is the SMILES notation for 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one?
The canonical SMILES for 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one is CN1CC2CN(c3ccc4c(c3)C(=O)c3cc(N=C(c5ccccc5)c5ccccc5)ccc3-4)CC2C1.
What is the InChIKey of 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one?
The InChIKey is YABFOVKVCFSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O/c1-35-18-24-20-36(21-25(24)19-35)27-13-15-29-28-14-12-26(16-30(28)33(37)31(29)17-27)34-32(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,24-25H,18-21H2,1H3.
What are the key properties of 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one?
2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one has a molecular weight of 483.62 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one is sourced from PubChem (CID 86621142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).