8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C31H22N4 — CID 58516892

IUPAC8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1(C)c2ccc(-c3ccc4ncccc4c3)nc2-c2nc(-c3ccc4ncccc4c3)ccc21
InChIInChI=1S/C31H22N4/c1-31(2)23-9-13-27(21-7-11-25-19(17-21)5-3-15-32-25)34-29(23)30-24(31)10-14-28(35-30)22-8-12-26-20(18-22)6-4-16-33-26/h3-18H,1-2H3
InChIKeyYIRQIXOREXMFKW-UHFFFAOYSA-N
MW450.55 g/mol
LogP7.21
Rot. Bonds2

About 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58516892) has the molecular formula C31H22N4 and a molecular weight of 450.55 g/mol. Its IUPAC name is 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58516892
Molecular FormulaC31H22N4
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1(C)c2ccc(-c3ccc4ncccc4c3)nc2-c2nc(-c3ccc4ncccc4c3)ccc21
InChIInChI=1S/C31H22N4/c1-31(2)23-9-13-27(21-7-11-25-19(17-21)5-3-15-32-25)34-29(23)30-24(31)10-14-28(35-30)22-8-12-26-20(18-22)6-4-16-33-26/h3-18H,1-2H3
InChIKeyYIRQIXOREXMFKW-UHFFFAOYSA-N
XLogP7.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

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CID 122607463
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3-quinolin-6-yl-1H-pyridazin-6-one
CID 106519623
4-(5,5-dimethylindeno[1,2-b]pyridin-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59747241
6-quinolin-6-ylpyrazin-2-amine
CID 81222208
2-(5,5-dimethylindeno[1,2-b]pyridin-2-yl)-5,5-dimethyl-8-quinolin-2-ylindeno[1,2-b]pyridine
CID 59747284
4-[4-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)naphthalen-1-yl]-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[6-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)naphthalen-2-yl]-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
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CID 59747209
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CID 122416232
6-(5-ethyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62875217

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58516892) is 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC1(C)c2ccc(-c3ccc4ncccc4c3)nc2-c2nc(-c3ccc4ncccc4c3)ccc21.
What is the InChIKey of 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YIRQIXOREXMFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4/c1-31(2)23-9-13-27(21-7-11-25-19(17-21)5-3-15-32-25)34-29(23)30-24(31)10-14-28(35-30)22-8-12-26-20(18-22)6-4-16-33-26/h3-18H,1-2H3.
What are the key properties of 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 450.55 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58516892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).