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

C32H36N4O2 — CID 14642132

IUPAC1-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
SMILESCc1cc(C)c(C2=NOC3(C)CC4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
InChIInChI=1S/C32H36N4O2/c1-20-15-22(3)27(23(4)16-20)29-33-37-31(7)19-32(26-11-9-8-10-12-26)36(14-13-35(29)31)30(34-38-32)28-24(5)17-21(2)18-25(28)6/h8-12,15-18H,13-14,19H2,1-7H3
InChIKeyJYFJPKJRIFAFEF-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.20
Rot. Bonds3

About 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

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 (PubChem CID 14642132) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID14642132
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name1-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
SMILESCc1cc(C)c(C2=NOC3(C)CC4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
InChIInChI=1S/C32H36N4O2/c1-20-15-22(3)27(23(4)16-20)29-33-37-31(7)19-32(26-11-9-8-10-12-26)36(14-13-35(29)31)30(34-38-32)28-24(5)17-21(2)18-25(28)6/h8-12,15-18H,13-14,19H2,1-7H3
InChIKeyJYFJPKJRIFAFEF-UHFFFAOYSA-N
XLogP6.20
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
(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
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 14642135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C2=NOC3(C)CC4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1.
What is the InChIKey of 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?
The InChIKey is JYFJPKJRIFAFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-20-15-22(3)27(23(4)16-20)29-33-37-31(7)19-32(26-11-9-8-10-12-26)36(14-13-35(29)31)30(34-38-32)28-24(5)17-21(2)18-25(28)6/h8-12,15-18H,13-14,19H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 508.67 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14642132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).