4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C23H30Cl2N2 — CID 58516882

IUPAC4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCCCC1(CCCCCC)c2ccc(Cl)nc2-c2nc(Cl)ccc21
InChIInChI=1S/C23H30Cl2N2/c1-3-5-7-9-15-23(16-10-8-6-4-2)17-11-13-19(24)26-21(17)22-18(23)12-14-20(25)27-22/h11-14H,3-10,15-16H2,1-2H3
InChIKeyLGESPIQVOKEFLC-UHFFFAOYSA-N
MW405.41 g/mol
LogP7.99
Rot. Bonds10

About 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58516882) has the molecular formula C23H30Cl2N2 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58516882
Molecular FormulaC23H30Cl2N2
Molecular Weight405.41 g/mol
Exact Mass404.18
IUPAC Name4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCCCC1(CCCCCC)c2ccc(Cl)nc2-c2nc(Cl)ccc21
InChIInChI=1S/C23H30Cl2N2/c1-3-5-7-9-15-23(16-10-8-6-4-2)17-11-13-19(24)26-21(17)22-18(23)12-14-20(25)27-22/h11-14H,3-10,15-16H2,1-2H3
InChIKeyLGESPIQVOKEFLC-UHFFFAOYSA-N
XLogP7.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,7-dioctylbenzo[c]fluorene
CID 59595496
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
chloro-[7-[chloro(dimethyl)silyl]-9,9-dihexylfluoren-2-yl]-dimethylsilane
CID 132918715
dilithium;9,9-diheptyl-2,7-dihydrofluorene-2,7-diide
CID 59600006
4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159714297
2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 142638991
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
3-bromo-9,9-dioctylfluorene
CID 139567905
11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 102225165

Frequently Asked Questions

What is the IUPAC name of 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58516882) is 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCCCCCC1(CCCCCC)c2ccc(Cl)nc2-c2nc(Cl)ccc21.
What is the InChIKey of 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LGESPIQVOKEFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2/c1-3-5-7-9-15-23(16-10-8-6-4-2)17-11-13-19(24)26-21(17)22-18(23)12-14-20(25)27-22/h11-14H,3-10,15-16H2,1-2H3.
What are the key properties of 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 405.41 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dichloro-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58516882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).