(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H28ClNO3 — CID 98118274

IUPAC(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1Cl
InChIInChI=1S/C40H28ClNO3/c1-25-22-23-30(24-31(25)41)42-36(43)34-35(37(42)44)40(29-20-12-5-13-21-29)33(27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)39(34,38(40)45)28-18-10-4-11-19-28/h2-24,34-35H,1H3/t34-,35+,39-,40-/m0/s1
InChIKeyLGDUEQJTCNBWPR-ZSAJNUMDSA-N
MW606.12 g/mol
LogP7.84
Rot. Bonds5

About (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98118274) has the molecular formula C40H28ClNO3 and a molecular weight of 606.12 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID98118274
Molecular FormulaC40H28ClNO3
Molecular Weight606.12 g/mol
Exact Mass605.18
IUPAC Name(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1Cl
InChIInChI=1S/C40H28ClNO3/c1-25-22-23-30(24-31(25)41)42-36(43)34-35(37(42)44)40(29-20-12-5-13-21-29)33(27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)39(34,38(40)45)28-18-10-4-11-19-28/h2-24,34-35H,1H3/t34-,35+,39-,40-/m0/s1
InChIKeyLGDUEQJTCNBWPR-ZSAJNUMDSA-N
XLogP7.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124600492
1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3314488
2-chloro-5-[(1S,2S,6S,7R)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99652149
(1R,2R,6R,7R)-4-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124908986
(1S,2R,6S,7R)-4-(3-chloro-4-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2244496
(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40737146
(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 94250032
methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3116990
ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055145
(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721429
4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2833387
(1S,2S,6S,7R)-4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068623

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98118274) is (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1Cl.
What is the InChIKey of (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is LGDUEQJTCNBWPR-ZSAJNUMDSA-N. The full InChI is InChI=1S/C40H28ClNO3/c1-25-22-23-30(24-31(25)41)42-36(43)34-35(37(42)44)40(29-20-12-5-13-21-29)33(27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)39(34,38(40)45)28-18-10-4-11-19-28/h2-24,34-35H,1H3/t34-,35+,39-,40-/m0/s1.
What are the key properties of (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 606.12 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98118274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).