(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

C70H48Cl12N4O6 — CID 139065742

IUPAC(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
SMILESO=C1[C@]2(CCCC[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(CCCC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/2C35H24Cl6N2O3/c2*36-21-13-9-19(10-14-21)29-31(27-23(38)5-3-6-24(27)39)42-45-34(29)17-1-2-18-35(33(34)44)30(20-11-15-22(37)16-12-20)32(43-46-35)28-25(40)7-4-8-26(28)41/h2*3-16,29-30H,1-2,17-18H2/t2*29-,30+,34-,35+
InChIKeyXRKAYFWZTZKBIS-BPKVIUHZSA-N
MW1466.61 g/mol
LogP21.93
Rot. Bonds8

About (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

(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 (PubChem CID 139065742) has the molecular formula C70H48Cl12N4O6 and a molecular weight of 1466.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139065742
Molecular FormulaC70H48Cl12N4O6
Molecular Weight1466.61 g/mol
Exact Mass1459.98
IUPAC Name(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
SMILESO=C1[C@]2(CCCC[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(CCCC[C@@]13ON=C(c1c(Cl)cccc1Cl)[C@@H]3c1ccc(Cl)cc1)ON=C(c1c(Cl)cccc1Cl)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/2C35H24Cl6N2O3/c2*36-21-13-9-19(10-14-21)29-31(27-23(38)5-3-6-24(27)39)42-45-34(29)17-1-2-18-35(33(34)44)30(20-11-15-22(37)16-12-20)32(43-46-35)28-25(40)7-4-8-26(28)41/h2*3-16,29-30H,1-2,17-18H2/t2*29-,30+,34-,35+
InChIKeyXRKAYFWZTZKBIS-BPKVIUHZSA-N
XLogP21.93
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001466.61
LogP ≤ 521.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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,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?
The IUPAC name of (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 139065742) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@]2(CCCC[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(CCCC[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,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?
The InChIKey is XRKAYFWZTZKBIS-BPKVIUHZSA-N. The full InChI is InChI=1S/2C35H24Cl6N2O3/c2*36-21-13-9-19(10-14-21)29-31(27-23(38)5-3-6-24(27)39)42-45-34(29)17-1-2-18-35(33(34)44)30(20-11-15-22(37)16-12-20)32(43-46-35)28-25(40)7-4-8-26(28)41/h2*3-16,29-30H,1-2,17-18H2/t2*29-,30+,34-,35+.
What are the key properties of (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?
(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 has a molecular weight of 1466.61 g/mol, XLogP of 21.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139065742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).