N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide

C40H35NO2S — CID 142354615

IUPACN-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
SMILESCC(C)N(C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13)S(c1ccccc1)(c1ccccc1)C(C)C
InChIInChI=1S/C40H35NO2S/c1-26(2)41(44(27(3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31)40(43)38-37-33-25-15-19-28-18-14-24-32(34(28)33)36(37)35(39(38)42)29-16-8-5-9-17-29/h5-27H,1-4H3
InChIKeyODFWHURXBIESHG-UHFFFAOYSA-N
MW593.79 g/mol
LogP9.58
Rot. Bonds7

About N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide

N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide (PubChem CID 142354615) has the molecular formula C40H35NO2S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide.

Molecular Properties

Compound NameN-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
PubChem CID142354615
Molecular FormulaC40H35NO2S
Molecular Weight593.79 g/mol
Exact Mass593.24
IUPAC NameN-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
SMILESCC(C)N(C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13)S(c1ccccc1)(c1ccccc1)C(C)C
InChIInChI=1S/C40H35NO2S/c1-26(2)41(44(27(3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31)40(43)38-37-33-25-15-19-28-18-14-24-32(34(28)33)36(37)35(39(38)42)29-16-8-5-9-17-29/h5-27H,1-4H3
InChIKeyODFWHURXBIESHG-UHFFFAOYSA-N
XLogP9.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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
cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 144977269
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
3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid
CID 142497545
7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
CID 118038191
benzo[a]phenalen-7-one;ethane
CID 90765972
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride
CID 160896835
4-[2-[4-(dimethylamino)phenyl]acenaphthylen-1-yl]-N,N-dimethylaniline
CID 102433569
1-phenylbenzo[b]phenalen-7-one
CID 12547034

Frequently Asked Questions

What is the IUPAC name of N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
The IUPAC name of N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide (CID 142354615) is N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide.
What is the SMILES notation for N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
The canonical SMILES for N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide is CC(C)N(C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13)S(c1ccccc1)(c1ccccc1)C(C)C.
What is the InChIKey of N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
The InChIKey is ODFWHURXBIESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO2S/c1-26(2)41(44(27(3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31)40(43)38-37-33-25-15-19-28-18-14-24-32(34(28)33)36(37)35(39(38)42)29-16-8-5-9-17-29/h5-27H,1-4H3.
What are the key properties of N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide?
N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide has a molecular weight of 593.79 g/mol, XLogP of 9.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide is sourced from PubChem (CID 142354615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).