2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione

C33H29NO3 — CID 163671551

IUPAC2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
SMILESCN1C2=CC=CCC2c2cc(/C=C\C3=CC(=C4C(=O)c5ccccc5C4=O)C=C(C(C)(C)C)O3)ccc21
InChIInChI=1S/C33H29NO3/c1-33(2,3)29-19-21(30-31(35)24-10-5-6-11-25(24)32(30)36)18-22(37-29)15-13-20-14-16-28-26(17-20)23-9-7-8-12-27(23)34(28)4/h5-8,10-19,23H,9H2,1-4H3/b15-13-
InChIKeyJCZVPTKYHRHYPP-SQFISAMPSA-N
MW487.60 g/mol
LogP7.30
Rot. Bonds2

About 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione

2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione (PubChem CID 163671551) has the molecular formula C33H29NO3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
PubChem CID163671551
Molecular FormulaC33H29NO3
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
SMILESCN1C2=CC=CCC2c2cc(/C=C\C3=CC(=C4C(=O)c5ccccc5C4=O)C=C(C(C)(C)C)O3)ccc21
InChIInChI=1S/C33H29NO3/c1-33(2,3)29-19-21(30-31(35)24-10-5-6-11-25(24)32(30)36)18-22(37-29)15-13-20-14-16-28-26(17-20)23-9-7-8-12-27(23)34(28)4/h5-8,10-19,23H,9H2,1-4H3/b15-13-
InChIKeyJCZVPTKYHRHYPP-SQFISAMPSA-N
XLogP7.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
The IUPAC name of 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione (CID 163671551) is 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione is CN1C2=CC=CCC2c2cc(/C=C\C3=CC(=C4C(=O)c5ccccc5C4=O)C=C(C(C)(C)C)O3)ccc21.
What is the InChIKey of 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
The InChIKey is JCZVPTKYHRHYPP-SQFISAMPSA-N. The full InChI is InChI=1S/C33H29NO3/c1-33(2,3)29-19-21(30-31(35)24-10-5-6-11-25(24)32(30)36)18-22(37-29)15-13-20-14-16-28-26(17-20)23-9-7-8-12-27(23)34(28)4/h5-8,10-19,23H,9H2,1-4H3/b15-13-.
What are the key properties of 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione has a molecular weight of 487.60 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[(Z)-2-(9-methyl-4b,5-dihydrocarbazol-3-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 163671551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).