4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium

C29H26N3+ — CID 164783350

IUPAC4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium
SMILES[C-]#[N+]c1cccc2c1ccc1c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)cnc12
InChIInChI=1S/C29H26N3/c1-18-19-10-7-8-11-20(19)25(29(2,3)4)16-24(18)28-23-15-14-21-22(12-9-13-26(21)30-5)27(23)31-17-32(28)6/h7-17H,1-4,6H3/q+1
InChIKeyKADPTRPEUINPKG-UHFFFAOYSA-N
MW416.55 g/mol
LogP7.19
Rot. Bonds1

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium (PubChem CID 164783350) has the molecular formula C29H26N3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium.

Molecular Properties

Compound Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium
PubChem CID164783350
Molecular FormulaC29H26N3+
Molecular Weight416.55 g/mol
Exact Mass416.21
IUPAC Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium
SMILES[C-]#[N+]c1cccc2c1ccc1c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)cnc12
InChIInChI=1S/C29H26N3/c1-18-19-10-7-8-11-20(19)25(29(2,3)4)16-24(18)28-23-15-14-21-22(12-9-13-26(21)30-5)27(23)31-17-32(28)6/h7-17H,1-4,6H3/q+1
InChIKeyKADPTRPEUINPKG-UHFFFAOYSA-N
XLogP7.19
TPSA21.13 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
CID 164783213
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
CID 165160783
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
CID 170395542
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium
CID 164733561
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
3-methyl-4-(2-methylnaphthalen-1-yl)benzo[h]quinazolin-3-ium
CID 176812281

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium?
The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium (CID 164783350) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium.
What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium?
The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium is [C-]#[N+]c1cccc2c1ccc1c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)cnc12.
What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium?
The InChIKey is KADPTRPEUINPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N3/c1-18-19-10-7-8-11-20(19)25(29(2,3)4)16-24(18)28-23-15-14-21-22(12-9-13-26(21)30-5)27(23)31-17-32(28)6/h7-17H,1-4,6H3/q+1.
What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium?
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium has a molecular weight of 416.55 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium is sourced from PubChem (CID 164783350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).