10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C23H27BrN4 — CID 22313176

IUPAC10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(Br)cc4C)c(C)nn3c21
InChIInChI=1S/C23H27BrN4/c1-7-18(8-2)27-10-9-19-15(5)25-22-21(16(6)26-28(22)23(19)27)20-13(3)11-17(24)12-14(20)4/h9-12,18H,7-8H2,1-6H3
InChIKeyAGRRDPMNWSMFHP-UHFFFAOYSA-N
MW439.40 g/mol
LogP6.71
Rot. Bonds4

About 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22313176) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22313176
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC Name10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(Br)cc4C)c(C)nn3c21
InChIInChI=1S/C23H27BrN4/c1-7-18(8-2)27-10-9-19-15(5)25-22-21(16(6)26-28(22)23(19)27)20-13(3)11-17(24)12-14(20)4/h9-12,18H,7-8H2,1-6H3
InChIKeyAGRRDPMNWSMFHP-UHFFFAOYSA-N
XLogP6.71
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22313176) is 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(Br)cc4C)c(C)nn3c21.
What is the InChIKey of 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is AGRRDPMNWSMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4/c1-7-18(8-2)27-10-9-19-15(5)25-22-21(16(6)26-28(22)23(19)27)20-13(3)11-17(24)12-14(20)4/h9-12,18H,7-8H2,1-6H3.
What are the key properties of 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 439.40 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromo-2,6-dimethylphenyl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22313176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).