cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide

C43H37NO2S — CID 144977269

IUPACcumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
SMILESCC(C)N(CC#CSc1ccccc1)C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13.CC(C)c1ccccc1
InChIInChI=1S/C34H25NO2S.C9H12/c1-22(2)35(20-11-21-38-25-16-7-4-8-17-25)34(37)32-31-27-19-10-15-23-14-9-18-26(28(23)27)30(31)29(33(32)36)24-12-5-3-6-13-24;1-8(2)9-6-4-3-5-7-9/h3-10,12-19,22H,20H2,1-2H3;3-8H,1-2H3
InChIKeyBMJOTMARNKUZFA-UHFFFAOYSA-N
MW631.84 g/mol
LogP9.90
Rot. Bonds6

About cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide

cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide (PubChem CID 144977269) has the molecular formula C43H37NO2S and a molecular weight of 631.84 g/mol. Its IUPAC name is cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide.

Molecular Properties

Compound Namecumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
PubChem CID144977269
Molecular FormulaC43H37NO2S
Molecular Weight631.84 g/mol
Exact Mass631.25
IUPAC Namecumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
SMILESCC(C)N(CC#CSc1ccccc1)C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13.CC(C)c1ccccc1
InChIInChI=1S/C34H25NO2S.C9H12/c1-22(2)35(20-11-21-38-25-16-7-4-8-17-25)34(37)32-31-27-19-10-15-23-14-9-18-26(28(23)27)30(31)29(33(32)36)24-12-5-3-6-13-24;1-8(2)9-6-4-3-5-7-9/h3-10,12-19,22H,20H2,1-2H3;3-8H,1-2H3
InChIKeyBMJOTMARNKUZFA-UHFFFAOYSA-N
XLogP9.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide
CID 142354618
N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 142354615
N-but-2-ynyl-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;N-but-3-ynyl-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;N-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-oxo-N-propan-2-yl-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylene-9-carboxamide;8-oxo-N-pent-4-ynyl-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 158639092
carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one
CID 159510642
7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide
CID 167147220
7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one
CID 161297176
acetic acid;cumene
CID 172767405
cumene;hydrogen peroxide
CID 21225480
cumene;2-methylpropane
CID 90828344
7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
CID 118038191
acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene
CID 160816577
cumene;2-methylpropane;propane
CID 158125037

Frequently Asked Questions

What is the IUPAC name of cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
The IUPAC name of cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide (CID 144977269) is cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide.
What is the SMILES notation for cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
The canonical SMILES for cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide is CC(C)N(CC#CSc1ccccc1)C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13.CC(C)c1ccccc1.
What is the InChIKey of cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
The InChIKey is BMJOTMARNKUZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO2S.C9H12/c1-22(2)35(20-11-21-38-25-16-7-4-8-17-25)34(37)32-31-27-19-10-15-23-14-9-18-26(28(23)27)30(31)29(33(32)36)24-12-5-3-6-13-24;1-8(2)9-6-4-3-5-7-9/h3-10,12-19,22H,20H2,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide has a molecular weight of 631.84 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide is sourced from PubChem (CID 144977269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).