4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C48H36Cl2N4O6 — CID 2829237

IUPAC4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCOc1ccccc1C1C2C(=O)N(c3ccc(-c4ccc(Cl)cc4)cc3)C(=O)C2N2C(c3ccccc3OC)C3C(=O)N(c4ccc(-c5ccc(Cl)cc5)cc4)C(=O)C3N12
InChIInChI=1S/C48H36Cl2N4O6/c1-59-37-9-5-3-7-35(37)41-39-43(47(57)51(45(39)55)33-23-15-29(16-24-33)27-11-19-31(49)20-12-27)54-42(36-8-4-6-10-38(36)60-2)40-44(53(41)54)48(58)52(46(40)56)34-25-17-30(18-26-34)28-13-21-32(50)22-14-28/h3-26,39-44H,1-2H3
InChIKeyUISLFVROVIUOBC-UHFFFAOYSA-N
MW835.74 g/mol
LogP8.79
Rot. Bonds8

About 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 2829237) has the molecular formula C48H36Cl2N4O6 and a molecular weight of 835.74 g/mol. Its IUPAC name is 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID2829237
Molecular FormulaC48H36Cl2N4O6
Molecular Weight835.74 g/mol
Exact Mass834.20
IUPAC Name4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCOc1ccccc1C1C2C(=O)N(c3ccc(-c4ccc(Cl)cc4)cc3)C(=O)C2N2C(c3ccccc3OC)C3C(=O)N(c4ccc(-c5ccc(Cl)cc5)cc4)C(=O)C3N12
InChIInChI=1S/C48H36Cl2N4O6/c1-59-37-9-5-3-7-35(37)41-39-43(47(57)51(45(39)55)33-23-15-29(16-24-33)27-11-19-31(49)20-12-27)54-42(36-8-4-6-10-38(36)60-2)40-44(53(41)54)48(58)52(46(40)56)34-25-17-30(18-26-34)28-13-21-32(50)22-14-28/h3-26,39-44H,1-2H3
InChIKeyUISLFVROVIUOBC-UHFFFAOYSA-N
XLogP8.79
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.74
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone with MolForge

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Related Compounds

7,14-bis(2-methoxyphenyl)-4,11-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3897677
(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347257
5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5131459
(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313465
4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3895923
(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347182
(2S,6R,7S)-4-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6558673
(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124823036
(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
(3S,3aS,6aS)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7182392
(3S,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 2829237) is 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is COc1ccccc1C1C2C(=O)N(c3ccc(-c4ccc(Cl)cc4)cc3)C(=O)C2N2C(c3ccccc3OC)C3C(=O)N(c4ccc(-c5ccc(Cl)cc5)cc4)C(=O)C3N12.
What is the InChIKey of 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is UISLFVROVIUOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36Cl2N4O6/c1-59-37-9-5-3-7-35(37)41-39-43(47(57)51(45(39)55)33-23-15-29(16-24-33)27-11-19-31(49)20-12-27)54-42(36-8-4-6-10-38(36)60-2)40-44(53(41)54)48(58)52(46(40)56)34-25-17-30(18-26-34)28-13-21-32(50)22-14-28/h3-26,39-44H,1-2H3.
What are the key properties of 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 835.74 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 2829237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).