(1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene

C37H38N4O2 — CID 14642136

IUPAC(1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
SMILESCc1cc(C)c(C2=NO[C@@]3(c4ccccc4)C[C@]4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
InChIInChI=1S/C37H38N4O2/c1-24-19-26(3)32(27(4)20-24)34-38-42-36(30-13-9-7-10-14-30)23-37(31-15-11-8-12-16-31)41(18-17-40(34)36)35(39-43-37)33-28(5)21-25(2)22-29(33)6/h7-16,19-22H,17-18,23H2,1-6H3/t36-,37-/m1/s1
InChIKeyJXFVCILKBUVJEG-FZNHDDJXSA-N
MW570.74 g/mol
LogP7.33
Rot. Bonds4

About (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene

(1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene (PubChem CID 14642136) has the molecular formula C37H38N4O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene.

Molecular Properties

Compound Name(1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
PubChem CID14642136
Molecular FormulaC37H38N4O2
Molecular Weight570.74 g/mol
Exact Mass570.30
IUPAC Name(1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
SMILESCc1cc(C)c(C2=NO[C@@]3(c4ccccc4)C[C@]4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
InChIInChI=1S/C37H38N4O2/c1-24-19-26(3)32(27(4)20-24)34-38-42-36(30-13-9-7-10-14-30)23-37(31-15-11-8-12-16-31)41(18-17-40(34)36)35(39-43-37)33-28(5)21-25(2)22-29(33)6/h7-16,19-22H,17-18,23H2,1-6H3/t36-,37-/m1/s1
InChIKeyJXFVCILKBUVJEG-FZNHDDJXSA-N
XLogP7.33
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene with MolForge

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Related Compounds

(1R,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642130
(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642131
(1R,3R)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642134
7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5H,6H,7H,9aH-[1,4]diazepino[1,7-d][1,2,4]oxadiazole
CID 14913496
(1S,3S)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 21598913
(1S,3S)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 101526730
(5S,9'aR)-7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11329892
(5S,9'aS)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11374600
7-Methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 11382441
1,3-Dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642129
1-Methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642132
(1S,3R)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642133

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
The IUPAC name of (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene (CID 14642136) is (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene.
What is the SMILES notation for (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
The canonical SMILES for (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene is Cc1cc(C)c(C2=NO[C@@]3(c4ccccc4)C[C@]4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1.
What is the InChIKey of (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
The InChIKey is JXFVCILKBUVJEG-FZNHDDJXSA-N. The full InChI is InChI=1S/C37H38N4O2/c1-24-19-26(3)32(27(4)20-24)34-38-42-36(30-13-9-7-10-14-30)23-37(31-15-11-8-12-16-31)41(18-17-40(34)36)35(39-43-37)33-28(5)21-25(2)22-29(33)6/h7-16,19-22H,17-18,23H2,1-6H3/t36-,37-/m1/s1.
What are the key properties of (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
(1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene has a molecular weight of 570.74 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene is sourced from PubChem (CID 14642136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).