[2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone

C59H40N2O — CID 10259709

IUPAC[2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1c(C2=C(c3ccccc3)[C@@]3(c4ccccc4)C[C@]2(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C59H40N2O/c62-57(43-29-13-4-14-30-43)61-55-49-38-22-20-36-47(49)46-35-19-21-37-48(46)54(55)60-56(61)53-52(42-27-11-3-12-28-42)58(44-31-15-5-16-32-44)39-59(53,45-33-17-6-18-34-45)51(41-25-9-2-10-26-41)50(58)40-23-7-1-8-24-40/h1-38H,39H2/t58-,59+/m1/s1
InChIKeyCYSSQUBZAGAXIU-KKBYLBNBSA-N
MW792.98 g/mol
LogP13.85
Rot. Bonds7

About [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone

[2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone (PubChem CID 10259709) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone
PubChem CID10259709
Molecular FormulaC59H40N2O
Molecular Weight792.98 g/mol
Exact Mass792.31
IUPAC Name[2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1c(C2=C(c3ccccc3)[C@@]3(c4ccccc4)C[C@]2(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C59H40N2O/c62-57(43-29-13-4-14-30-43)61-55-49-38-22-20-36-47(49)46-35-19-21-37-48(46)54(55)60-56(61)53-52(42-27-11-3-12-28-42)58(44-31-15-5-16-32-44)39-59(53,45-33-17-6-18-34-45)51(41-25-9-2-10-26-41)50(58)40-23-7-1-8-24-40/h1-38H,39H2/t58-,59+/m1/s1
InChIKeyCYSSQUBZAGAXIU-KKBYLBNBSA-N
XLogP13.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone with MolForge

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Related Compounds

5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
CID 163775550
(2-phenylphenanthro[9,10-d]imidazol-3-yl) acetate
CID 14029044
(1-methylcarbazol-9-yl)-phenylmethanone
CID 71277217
3-cyclohexyl-2-[4-(1,2,2-triphenylethenyl)phenyl]phenanthro[9,10-d]imidazole
CID 145301262
3,3,5,5-tetraphenylcyclopentane-1,2-dione
CID 141043374
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
5-(3-methylphenanthro[9,10-d]imidazol-2-yl)-2-phenylfuran-3-carbaldehyde
CID 10960411
(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
CID 71418523
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
(1-iodo-2-phenylthieno[2,3-b]indol-4-yl)-phenylmethanone
CID 102130633
[(5R)-5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 51426988

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone?
The IUPAC name of [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone (CID 10259709) is [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone.
What is the SMILES notation for [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone?
The canonical SMILES for [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone is O=C(c1ccccc1)n1c(C2=C(c3ccccc3)[C@@]3(c4ccccc4)C[C@]2(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone?
The InChIKey is CYSSQUBZAGAXIU-KKBYLBNBSA-N. The full InChI is InChI=1S/C59H40N2O/c62-57(43-29-13-4-14-30-43)61-55-49-38-22-20-36-47(49)46-35-19-21-37-48(46)54(55)60-56(61)53-52(42-27-11-3-12-28-42)58(44-31-15-5-16-32-44)39-59(53,45-33-17-6-18-34-45)51(41-25-9-2-10-26-41)50(58)40-23-7-1-8-24-40/h1-38H,39H2/t58-,59+/m1/s1.
What are the key properties of [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone?
[2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone has a molecular weight of 792.98 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,4R)-1,3,4,5,6-pentakis-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]phenanthro[9,10-d]imidazol-3-yl]-phenylmethanone is sourced from PubChem (CID 10259709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).