4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium

C41H34FN2+ — CID 171459459

IUPAC4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
SMILESCc1c(-c2c3ccc4c(-n5c6ccccc6c6ccc(F)cc65)cccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C41H34FN2/c1-25-27-11-6-7-12-30(27)36(41(2,3)4)24-35(25)40-34-20-19-32-28(29(34)21-22-43(40)5)14-10-16-38(32)44-37-15-9-8-13-31(37)33-18-17-26(42)23-39(33)44/h6-24H,1-5H3/q+1
InChIKeyXQSYUDBADGGRFT-UHFFFAOYSA-N
MW573.74 g/mol
LogP10.48
Rot. Bonds2

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium (PubChem CID 171459459) has the molecular formula C41H34FN2+ and a molecular weight of 573.74 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
PubChem CID171459459
Molecular FormulaC41H34FN2+
Molecular Weight573.74 g/mol
Exact Mass573.27
IUPAC Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
SMILESCc1c(-c2c3ccc4c(-n5c6ccccc6c6ccc(F)cc65)cccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C41H34FN2/c1-25-27-11-6-7-12-30(27)36(41(2,3)4)24-35(25)40-34-20-19-32-28(29(34)21-22-43(40)5)14-10-16-38(32)44-37-15-9-8-13-31(37)33-18-17-26(42)23-39(33)44/h6-24H,1-5H3/q+1
InChIKeyXQSYUDBADGGRFT-UHFFFAOYSA-N
XLogP10.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-5-yl]carbazole
CID 171458919
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[4-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459317
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171458845
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
3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium
CID 171459000
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
[9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]carbazol-3-yl]-trimethylgermane
CID 171459217

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium (CID 171459459) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium is Cc1c(-c2c3ccc4c(-n5c6ccccc6c6ccc(F)cc65)cccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium?
The InChIKey is XQSYUDBADGGRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34FN2/c1-25-27-11-6-7-12-30(27)36(41(2,3)4)24-35(25)40-34-20-19-32-28(29(34)21-22-43(40)5)14-10-16-38(32)44-37-15-9-8-13-31(37)33-18-17-26(42)23-39(33)44/h6-24H,1-5H3/q+1.
What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium?
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium has a molecular weight of 573.74 g/mol, XLogP of 10.48, 2 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-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 171459459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).