(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate

C68H50Cl12N4O9 — CID 139065687

IUPAC(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate
SMILESO.O.O.O=C1[C@@]2(CCC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccc(Cl)cc1.O=C1[C@]2(CCC[C@]13ON=C(c1c(Cl)cccc1Cl)[C@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/2C34H22Cl6N2O3.3H2O/c2*35-20-12-8-18(9-13-20)28-30(26-22(37)4-1-5-23(26)38)41-44-33(28)16-3-17-34(32(33)43)29(19-10-14-21(36)15-11-19)31(42-45-34)27-24(39)6-2-7-25(27)40;;;/h2*1-2,4-15,28-29H,3,16-17H2;3*1H2/t2*28-,29-,33-,34-;;;/m10.../s1
InChIKeyAZMDIZBSOADFNV-FAEXWSQWSA-N
MW1492.60 g/mol
LogP18.67
Rot. Bonds8

About (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate

(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate (PubChem CID 139065687) has the molecular formula C68H50Cl12N4O9 and a molecular weight of 1492.60 g/mol. Its IUPAC name is (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate.

Molecular Properties

Compound Name(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate
PubChem CID139065687
Molecular FormulaC68H50Cl12N4O9
Molecular Weight1492.60 g/mol
Exact Mass1485.98
IUPAC Name(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate
SMILESO.O.O.O=C1[C@@]2(CCC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccc(Cl)cc1.O=C1[C@]2(CCC[C@]13ON=C(c1c(Cl)cccc1Cl)[C@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/2C34H22Cl6N2O3.3H2O/c2*35-20-12-8-18(9-13-20)28-30(26-22(37)4-1-5-23(26)38)41-44-33(28)16-3-17-34(32(33)43)29(19-10-14-21(36)15-11-19)31(42-45-34)27-24(39)6-2-7-25(27)40;;;/h2*1-2,4-15,28-29H,3,16-17H2;3*1H2/t2*28-,29-,33-,34-;;;/m10.../s1
InChIKeyAZMDIZBSOADFNV-FAEXWSQWSA-N
XLogP18.67
TPSA215.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001492.60
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate with MolForge

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

Launch Full Analysis

Related Compounds

4,11-Bis(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9-diazadispiro[4.1.4.4]pentadeca-2,9-dien-6-one
CID 139065742
(1S,5S,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one
CID 139065743
3,10-Bis(2,6-dichlorophenyl)-4,11-diphenyl-1,8-dioxa-2,9-diazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one
CID 139065942
3,10-Bis(2,6-dichlorophenyl)-4,11-diphenyl-1,8-dioxa-2,9-diazadispiro[4.1.4.4]pentadeca-2,9-dien-6-one
CID 139066151
(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 139065688
(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 139065689

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate?
The IUPAC name of (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate (CID 139065687) is (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate.
What is the SMILES notation for (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate?
The canonical SMILES for (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate is O.O.O.O=C1[C@@]2(CCC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccc(Cl)cc1.O=C1[C@]2(CCC[C@]13ON=C(c1c(Cl)cccc1Cl)[C@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate?
The InChIKey is AZMDIZBSOADFNV-FAEXWSQWSA-N. The full InChI is InChI=1S/2C34H22Cl6N2O3.3H2O/c2*35-20-12-8-18(9-13-20)28-30(26-22(37)4-1-5-23(26)38)41-44-33(28)16-3-17-34(32(33)43)29(19-10-14-21(36)15-11-19)31(42-45-34)27-24(39)6-2-7-25(27)40;;;/h2*1-2,4-15,28-29H,3,16-17H2;3*1H2/t2*28-,29-,33-,34-;;;/m10.../s1.
What are the key properties of (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate?
(1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate has a molecular weight of 1492.60 g/mol, XLogP of 18.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,11S)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;(1R,5R,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one;trihydrate is sourced from PubChem (CID 139065687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).