(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one

C48H42N4O — CID 102376411

IUPAC(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
SMILESCc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23CCCC2(C3=O)[C@H](c3ccc(C)cc3)C(c3ccccc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C48H42N4O/c1-34-24-28-36(29-25-34)42-44(38-16-7-3-8-17-38)49-51(40-20-11-5-12-21-40)47(42)32-15-33-48(46(47)53)43(37-30-26-35(2)27-31-37)45(39-18-9-4-10-19-39)50-52(48)41-22-13-6-14-23-41/h3-14,16-31,42-43H,15,32-33H2,1-2H3/t42-,43-,47?,48?/m1/s1
InChIKeyRJKNKNRMCWSMLZ-AHSBQWKSSA-N
MW690.89 g/mol
LogP10.25
Rot. Bonds6

About (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one

(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one (PubChem CID 102376411) has the molecular formula C48H42N4O and a molecular weight of 690.89 g/mol. Its IUPAC name is (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one.

Molecular Properties

Compound Name(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
PubChem CID102376411
Molecular FormulaC48H42N4O
Molecular Weight690.89 g/mol
Exact Mass690.34
IUPAC Name(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
SMILESCc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23CCCC2(C3=O)[C@H](c3ccc(C)cc3)C(c3ccccc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C48H42N4O/c1-34-24-28-36(29-25-34)42-44(38-16-7-3-8-17-38)49-51(40-20-11-5-12-21-40)47(42)32-15-33-48(46(47)53)43(37-30-26-35(2)27-31-37)45(39-18-9-4-10-19-39)50-52(48)41-22-13-6-14-23-41/h3-14,16-31,42-43H,15,32-33H2,1-2H3/t42-,43-,47?,48?/m1/s1
InChIKeyRJKNKNRMCWSMLZ-AHSBQWKSSA-N
XLogP10.25
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one?
The IUPAC name of (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one (CID 102376411) is (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one.
What is the SMILES notation for (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one?
The canonical SMILES for (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one is Cc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23CCCC2(C3=O)[C@H](c3ccc(C)cc3)C(c3ccccc3)=NN2c2ccccc2)cc1.
What is the InChIKey of (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one?
The InChIKey is RJKNKNRMCWSMLZ-AHSBQWKSSA-N. The full InChI is InChI=1S/C48H42N4O/c1-34-24-28-36(29-25-34)42-44(38-16-7-3-8-17-38)49-51(40-20-11-5-12-21-40)47(42)32-15-33-48(46(47)53)43(37-30-26-35(2)27-31-37)45(39-18-9-4-10-19-39)50-52(48)41-22-13-6-14-23-41/h3-14,16-31,42-43H,15,32-33H2,1-2H3/t42-,43-,47?,48?/m1/s1.
What are the key properties of (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one?
(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one has a molecular weight of 690.89 g/mol, XLogP of 10.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one is sourced from PubChem (CID 102376411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).