4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium

C46H45N2+ — CID 171459458

IUPAC4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
SMILESCc1c(-c2c3ccc4cc(-n5c6ccccc6c6cc(CC(C)(C)C)ccc65)ccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C46H45N2/c1-29-33-13-9-10-14-36(33)41(46(5,6)7)27-39(29)44-38-20-18-31-26-32(19-21-34(31)35(38)23-24-47(44)8)48-42-16-12-11-15-37(42)40-25-30(17-22-43(40)48)28-45(2,3)4/h9-27H,28H2,1-8H3/q+1
InChIKeyXFVITJFCLNFSFQ-UHFFFAOYSA-N
MW625.88 g/mol
LogP11.93
Rot. Bonds3

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium (PubChem CID 171459458) has the molecular formula C46H45N2+ and a molecular weight of 625.88 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
PubChem CID171459458
Molecular FormulaC46H45N2+
Molecular Weight625.88 g/mol
Exact Mass625.36
IUPAC Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
SMILESCc1c(-c2c3ccc4cc(-n5c6ccccc6c6cc(CC(C)(C)C)ccc65)ccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C46H45N2/c1-29-33-13-9-10-14-36(33)41(46(5,6)7)27-39(29)44-38-20-18-31-26-32(19-21-34(31)35(38)23-24-47(44)8)48-42-16-12-11-15-37(42)40-25-30(17-22-43(40)48)28-45(2,3)4/h9-27H,28H2,1-8H3/q+1
InChIKeyXFVITJFCLNFSFQ-UHFFFAOYSA-N
XLogP11.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 511.93
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

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
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171458845
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459002
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
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
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium (CID 171459458) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium is Cc1c(-c2c3ccc4cc(-n5c6ccccc6c6cc(CC(C)(C)C)ccc65)ccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium?
The InChIKey is XFVITJFCLNFSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N2/c1-29-33-13-9-10-14-36(33)41(46(5,6)7)27-39(29)44-38-20-18-31-26-32(19-21-34(31)35(38)23-24-47(44)8)48-42-16-12-11-15-37(42)40-25-30(17-22-43(40)48)28-45(2,3)4/h9-27H,28H2,1-8H3/q+1.
What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium?
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium has a molecular weight of 625.88 g/mol, XLogP of 11.93, 3 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)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 171459458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).