(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one

C35H26Cl4N2O3 — CID 139066151

IUPAC(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-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]3c1ccccc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C35H26Cl4N2O3/c36-23-15-9-16-24(37)27(23)31-29(21-11-3-1-4-12-21)34(43-40-31)19-7-8-20-35(33(34)42)30(22-13-5-2-6-14-22)32(41-44-35)28-25(38)17-10-18-26(28)39/h1-6,9-18,29-30H,7-8,19-20H2/t29-,30-,34-,35-/m0/s1
InChIKeyRNYWMSLIVJFBEA-JXWYWRPRSA-N
MW664.42 g/mol
LogP9.66
Rot. Bonds4

About (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one

(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one (PubChem CID 139066151) has the molecular formula C35H26Cl4N2O3 and a molecular weight of 664.42 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[4.1.47.45]pentadeca-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[4.1.47.45]pentadeca-2,9-dien-6-one
PubChem CID139066151
Molecular FormulaC35H26Cl4N2O3
Molecular Weight664.42 g/mol
Exact Mass662.07
IUPAC Name(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-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]3c1ccccc1)ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C35H26Cl4N2O3/c36-23-15-9-16-24(37)27(23)31-29(21-11-3-1-4-12-21)34(43-40-31)19-7-8-20-35(33(34)42)30(22-13-5-2-6-14-22)32(41-44-35)28-25(38)17-10-18-26(28)39/h1-6,9-18,29-30H,7-8,19-20H2/t29-,30-,34-,35-/m0/s1
InChIKeyRNYWMSLIVJFBEA-JXWYWRPRSA-N
XLogP9.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.42
LogP ≤ 59.66
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[4.1.47.45]pentadeca-2,9-dien-6-one with MolForge

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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[4.1.47.45]pentadeca-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[4.1.47.45]pentadeca-2,9-dien-6-one (CID 139066151) is (1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-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[4.1.47.45]pentadeca-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[4.1.47.45]pentadeca-2,9-dien-6-one is O=C1[C@@]2(CCCC[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[4.1.47.45]pentadeca-2,9-dien-6-one?
The InChIKey is RNYWMSLIVJFBEA-JXWYWRPRSA-N. The full InChI is InChI=1S/C35H26Cl4N2O3/c36-23-15-9-16-24(37)27(23)31-29(21-11-3-1-4-12-21)34(43-40-31)19-7-8-20-35(33(34)42)30(22-13-5-2-6-14-22)32(41-44-35)28-25(38)17-10-18-26(28)39/h1-6,9-18,29-30H,7-8,19-20H2/t29-,30-,34-,35-/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[4.1.47.45]pentadeca-2,9-dien-6-one?
(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one has a molecular weight of 664.42 g/mol, XLogP of 9.66, 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[4.1.47.45]pentadeca-2,9-dien-6-one is sourced from PubChem (CID 139066151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).