7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline

C28H29N3 — CID 139334017

IUPAC7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline
SMILESCC(C)C1(C)C2(C)CCC1(C)c1nc(-c3cccc4c3ccc3cccnc34)ncc12
InChIInChI=1S/C28H29N3/c1-17(2)28(5)26(3)13-14-27(28,4)24-22(26)16-30-25(31-24)21-10-6-9-20-19(21)12-11-18-8-7-15-29-23(18)20/h6-12,15-17H,13-14H2,1-5H3
InChIKeyYATFYNYLKLXAOF-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.83
Rot. Bonds2

About 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline

7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline (PubChem CID 139334017) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline.

Molecular Properties

Compound Name7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline
PubChem CID139334017
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline
SMILESCC(C)C1(C)C2(C)CCC1(C)c1nc(-c3cccc4c3ccc3cccnc34)ncc12
InChIInChI=1S/C28H29N3/c1-17(2)28(5)26(3)13-14-27(28,4)24-22(26)16-30-25(31-24)21-10-6-9-20-19(21)12-11-18-8-7-15-29-23(18)20/h6-12,15-17H,13-14H2,1-5H3
InChIKeyYATFYNYLKLXAOF-UHFFFAOYSA-N
XLogP6.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline with MolForge

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Related Compounds

benzo[h]quinolin-7-yl(trimethyl)phosphanium
CID 59782114
10-methyl-11H-indeno[1,2-c][1,10]phenanthroline
CID 126501000
7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[h]quinoline
CID 155792694
7-(3,5-diphenylphenyl)benzo[h]quinoline
CID 140719025
2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline
CID 166908205
7-[3-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]quinoline
CID 153156483
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755

Frequently Asked Questions

What is the IUPAC name of 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline?
The IUPAC name of 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline (CID 139334017) is 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline.
What is the SMILES notation for 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline?
The canonical SMILES for 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline is CC(C)C1(C)C2(C)CCC1(C)c1nc(-c3cccc4c3ccc3cccnc34)ncc12.
What is the InChIKey of 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline?
The InChIKey is YATFYNYLKLXAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c1-17(2)28(5)26(3)13-14-27(28,4)24-22(26)16-30-25(31-24)21-10-6-9-20-19(21)12-11-18-8-7-15-29-23(18)20/h6-12,15-17H,13-14H2,1-5H3.
What are the key properties of 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline?
7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline has a molecular weight of 407.56 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,8,11-trimethyl-11-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)benzo[h]quinoline is sourced from PubChem (CID 139334017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).