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

C17H18Br2N2 — CID 58516883

IUPAC4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCCCC1c2ccc(Br)nc2-c2nc(Br)ccc21
InChIInChI=1S/C17H18Br2N2/c1-2-3-4-5-6-11-12-7-9-14(18)20-16(12)17-13(11)8-10-15(19)21-17/h7-11H,2-6H2,1H3
InChIKeyNIRSTXYAECQUMX-UHFFFAOYSA-N
MW410.15 g/mol
LogP6.08
Rot. Bonds5

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

4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58516883) has the molecular formula C17H18Br2N2 and a molecular weight of 410.15 g/mol. Its IUPAC name is 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58516883
Molecular FormulaC17H18Br2N2
Molecular Weight410.15 g/mol
Exact Mass407.98
IUPAC Name4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCCCC1c2ccc(Br)nc2-c2nc(Br)ccc21
InChIInChI=1S/C17H18Br2N2/c1-2-3-4-5-6-11-12-7-9-14(18)20-16(12)17-13(11)8-10-15(19)21-17/h7-11H,2-6H2,1H3
InChIKeyNIRSTXYAECQUMX-UHFFFAOYSA-N
XLogP6.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.15
LogP ≤ 56.08
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

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CID 58516893
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9-hexyl-9H-fluorene-2,7-diamine
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7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175711728
2-(dibromomethyl)-9-octyl-9H-fluorene
CID 141093380
5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
2,7-dibromo-1,9-dihexyl-9H-fluorene
CID 123599917
ethanol;2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 139056102
9-hexyl-3,6-dimethoxy-9H-xanthene
CID 71740306
6,12,18,39-tetrabromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 11182400
1-ethyl-4-hexyl-1,2,3,4-tetrahydronaphthalene
CID 71392483
5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 90257174

Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58516883) is 4,12-dibromo-8-hexyl-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-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCCCCCC1c2ccc(Br)nc2-c2nc(Br)ccc21.
What is the InChIKey of 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is NIRSTXYAECQUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2/c1-2-3-4-5-6-11-12-7-9-14(18)20-16(12)17-13(11)8-10-15(19)21-17/h7-11H,2-6H2,1H3.
What are the key properties of 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 410.15 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-8-hexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58516883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).