1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]

C29H34N2 — CID 22020009

IUPAC1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]
SMILESCc1cc(C)c(N2CCCN(c3c(C)cc(C)cc3C)C23Cc2ccccc23)c(C)c1
InChIInChI=1S/C29H34N2/c1-19-14-21(3)27(22(4)15-19)30-12-9-13-31(28-23(5)16-20(2)17-24(28)6)29(30)18-25-10-7-8-11-26(25)29/h7-8,10-11,14-17H,9,12-13,18H2,1-6H3
InChIKeyYZZIKRZLBJPEJA-UHFFFAOYSA-N
MW410.61 g/mol
LogP6.66
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]

1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene] (PubChem CID 22020009) has the molecular formula C29H34N2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene].

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]
PubChem CID22020009
Molecular FormulaC29H34N2
Molecular Weight410.61 g/mol
Exact Mass410.27
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]
SMILESCc1cc(C)c(N2CCCN(c3c(C)cc(C)cc3C)C23Cc2ccccc23)c(C)c1
InChIInChI=1S/C29H34N2/c1-19-14-21(3)27(22(4)15-19)30-12-9-13-31(28-23(5)16-20(2)17-24(28)6)29(30)18-25-10-7-8-11-26(25)29/h7-8,10-11,14-17H,9,12-13,18H2,1-6H3
InChIKeyYZZIKRZLBJPEJA-UHFFFAOYSA-N
XLogP6.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene] with MolForge

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Related Compounds

1'-(2,4,6-trimethylphenyl)spiro[indole-3,4'-piperidine]
CID 177414966
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(2,4,6-trimethylphenyl)imidazolidine
CID 140718493
(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene
CID 132572721
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
1-[2,2-dimethyl-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 117017829
CID 139244826
CID 139244826
2-(2,4-dimethylphenyl)-1,3-dihydroinden-2-amine
CID 55120370
[4-(aminomethyl)-1-(2,4,6-trimethylphenyl)piperidin-4-yl]methanamine
CID 117007853
3-(2,4,6-trimethylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 102408272
1-(2-chloro-4,6-dimethylphenyl)-2,2-dimethylpiperidin-3-ol
CID 117019068
7-phenyl-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 2927992
3,3-difluoro-1-(2,4,6-trimethylphenyl)piperidine
CID 117007689

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene] (CID 22020009) is 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene].
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene] is Cc1cc(C)c(N2CCCN(c3c(C)cc(C)cc3C)C23Cc2ccccc23)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]?
The InChIKey is YZZIKRZLBJPEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2/c1-19-14-21(3)27(22(4)15-19)30-12-9-13-31(28-23(5)16-20(2)17-24(28)6)29(30)18-25-10-7-8-11-26(25)29/h7-8,10-11,14-17H,9,12-13,18H2,1-6H3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]?
1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene] has a molecular weight of 410.61 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene] is sourced from PubChem (CID 22020009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).