9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole

C43H45N2+ — CID 171459115

IUPAC9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole
SMILESCc1c(-c2cc(-n3c4cc(C(C)C)ccc4c4ccc(C(C)C)cc43)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C43H45N2/c1-26(2)29-18-20-33-34-21-19-30(27(3)4)23-41(34)45(40(33)22-29)42-25-39(44(9)38-17-13-12-16-35(38)42)36-24-37(43(6,7)8)32-15-11-10-14-31(32)28(36)5/h10-27H,1-9H3/q+1
InChIKeyKUJFTJXTYBVBNB-UHFFFAOYSA-N
MW589.85 g/mol
LogP11.43
Rot. Bonds4

About 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole

9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole (PubChem CID 171459115) has the molecular formula C43H45N2+ and a molecular weight of 589.85 g/mol. Its IUPAC name is 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole.

Molecular Properties

Compound Name9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole
PubChem CID171459115
Molecular FormulaC43H45N2+
Molecular Weight589.85 g/mol
Exact Mass589.36
IUPAC Name9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole
SMILESCc1c(-c2cc(-n3c4cc(C(C)C)ccc4c4ccc(C(C)C)cc43)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C43H45N2/c1-26(2)29-18-20-33-34-21-19-30(27(3)4)23-41(34)45(40(33)22-29)42-25-39(44(9)38-17-13-12-16-35(38)42)36-24-37(43(6,7)8)32-15-11-10-14-31(32)28(36)5/h10-27H,1-9H3/q+1
InChIKeyKUJFTJXTYBVBNB-UHFFFAOYSA-N
XLogP11.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.85
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]carbazol-3-yl]-trimethylgermane
CID 171459217
[9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]carbazol-4-yl]-trimethylsilane
CID 171459370
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
trimethyl-[9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-4-yl]carbazol-2-yl]germane
CID 171459403
5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 156665286
1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-propan-2-ylquinolin-1-ium
CID 140920868
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
9,10-dimethyl-2-propan-2-ylphenanthrene
CID 140734876
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756869
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium
CID 167321052

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole?
The IUPAC name of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole (CID 171459115) is 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole.
What is the SMILES notation for 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole?
The canonical SMILES for 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole is Cc1c(-c2cc(-n3c4cc(C(C)C)ccc4c4ccc(C(C)C)cc43)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole?
The InChIKey is KUJFTJXTYBVBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N2/c1-26(2)29-18-20-33-34-21-19-30(27(3)4)23-41(34)45(40(33)22-29)42-25-39(44(9)38-17-13-12-16-35(38)42)36-24-37(43(6,7)8)32-15-11-10-14-31(32)28(36)5/h10-27H,1-9H3/q+1.
What are the key properties of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole?
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole has a molecular weight of 589.85 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole is sourced from PubChem (CID 171459115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).