(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

C34H22Cl6N2O3 — CID 139065688

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
SMILESO=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/C34H22Cl6N2O3/c35-20-12-8-18(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/h1-2,4-15,28-29H,3,16-17H2/t28-,29-,33-,34-/m0/s1
InChIKeyNNRONWWUFGWOAS-DTBJPNGVSA-N
MW719.28 g/mol
LogP10.57
Rot. Bonds4

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

(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 (PubChem CID 139065688) has the molecular formula C34H22Cl6N2O3 and a molecular weight of 719.28 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.

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
PubChem CID139065688
Molecular FormulaC34H22Cl6N2O3
Molecular Weight719.28 g/mol
Exact Mass715.98
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
SMILESO=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/C34H22Cl6N2O3/c35-20-12-8-18(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/h1-2,4-15,28-29H,3,16-17H2/t28-,29-,33-,34-/m0/s1
InChIKeyNNRONWWUFGWOAS-DTBJPNGVSA-N
XLogP10.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 with MolForge

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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[4.1.4.2]trideca-2,9-dien-6-one
CID 139065943
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
4,11-Bis(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9-diaza-dispiro[4.1.4.3]tetradeca-2,9-dien-6-one hydrate
CID 139065687
(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?
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 (CID 139065688) 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.
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?
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 is 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?
The InChIKey is NNRONWWUFGWOAS-DTBJPNGVSA-N. The full InChI is InChI=1S/C34H22Cl6N2O3/c35-20-12-8-18(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/h1-2,4-15,28-29H,3,16-17H2/t28-,29-,33-,34-/m0/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?
(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 has a molecular weight of 719.28 g/mol, XLogP of 10.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 139065688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).