(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one

C33H22Cl4N2O3 — CID 139065943

IUPAC(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one
SMILESO=C1[C@@]2(CC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccccc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C33H22Cl4N2O3/c34-21-13-7-14-22(35)25(21)29-27(19-9-3-1-4-10-19)32(41-38-29)17-18-33(31(32)40)28(20-11-5-2-6-12-20)30(39-42-33)26-23(36)15-8-16-24(26)37/h1-16,27-28H,17-18H2/t27-,28-,32-,33-/m0/s1
InChIKeyAXFKCTCBGUHAOF-ZSRGRNNSSA-N
MW636.36 g/mol
LogP8.88
Rot. Bonds4

About (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one

(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one (PubChem CID 139065943) has the molecular formula C33H22Cl4N2O3 and a molecular weight of 636.36 g/mol. Its IUPAC name is (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one.

Molecular Properties

Compound Name(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one
PubChem CID139065943
Molecular FormulaC33H22Cl4N2O3
Molecular Weight636.36 g/mol
Exact Mass634.04
IUPAC Name(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one
SMILESO=C1[C@@]2(CC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccccc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C33H22Cl4N2O3/c34-21-13-7-14-22(35)25(21)29-27(19-9-3-1-4-10-19)32(41-38-29)17-18-33(31(32)40)28(20-11-5-2-6-12-20)30(39-42-33)26-23(36)15-8-16-24(26)37/h1-16,27-28H,17-18H2/t27-,28-,32-,33-/m0/s1
InChIKeyAXFKCTCBGUHAOF-ZSRGRNNSSA-N
XLogP8.88
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.36
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-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[4.1.4.4]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)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one?
The IUPAC name of (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one (CID 139065943) is (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one.
What is the SMILES notation for (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one?
The canonical SMILES for (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one is O=C1[C@@]2(CC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccccc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccccc1.
What is the InChIKey of (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one?
The InChIKey is AXFKCTCBGUHAOF-ZSRGRNNSSA-N. The full InChI is InChI=1S/C33H22Cl4N2O3/c34-21-13-7-14-22(35)25(21)29-27(19-9-3-1-4-10-19)32(41-38-29)17-18-33(31(32)40)28(20-11-5-2-6-12-20)30(39-42-33)26-23(36)15-8-16-24(26)37/h1-16,27-28H,17-18H2/t27-,28-,32-,33-/m0/s1.
What are the key properties of (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one?
(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one has a molecular weight of 636.36 g/mol, XLogP of 8.88, 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)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.25]trideca-2,9-dien-6-one is sourced from PubChem (CID 139065943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).