2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium

C53H41N2+ — CID 123959980

IUPAC2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCC1(CC)Cc2ccc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)cc2-c2c3ccccc3cc[n+]21
InChIInChI=1S/C53H41N2/c1-3-53(4-2)34-40-23-26-41(33-47(40)52-46-20-10-7-15-37(46)29-30-54(52)53)55-50-27-24-38(44-21-11-16-35-13-5-8-18-42(35)44)31-48(50)49-32-39(25-28-51(49)55)45-22-12-17-36-14-6-9-19-43(36)45/h5-33H,3-4,34H2,1-2H3/q+1
InChIKeyBUXBUXXWMFOTGG-UHFFFAOYSA-N
MW705.93 g/mol
LogP13.60
Rot. Bonds5

About 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium

2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123959980) has the molecular formula C53H41N2+ and a molecular weight of 705.93 g/mol. Its IUPAC name is 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123959980
Molecular FormulaC53H41N2+
Molecular Weight705.93 g/mol
Exact Mass705.33
IUPAC Name2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCC1(CC)Cc2ccc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)cc2-c2c3ccccc3cc[n+]21
InChIInChI=1S/C53H41N2/c1-3-53(4-2)34-40-23-26-41(33-47(40)52-46-20-10-7-15-37(46)29-30-54(52)53)55-50-27-24-38(44-21-11-16-35-13-5-8-18-42(35)44)31-48(50)49-32-39(25-28-51(49)55)45-22-12-17-36-14-6-9-19-43(36)45/h5-33H,3-4,34H2,1-2H3/q+1
InChIKeyBUXBUXXWMFOTGG-UHFFFAOYSA-N
XLogP13.60
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(7-naphthalen-1-yl-9H-fluoren-2-yl)-3,6-bis(4-naphthalen-1-ylphenyl)carbazole
CID 118475106
9-(9H-fluoren-2-yl)-3,6-bis(4-naphthalen-1-ylphenyl)carbazole
CID 118475206
3-naphthalen-1-yl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 58084668
9-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-3-(4-naphthalen-1-ylphenyl)carbazole
CID 177074752
9-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-3,6-bis(4-phenanthren-9-ylphenyl)carbazole
CID 118475197
9-(7-naphthalen-1-yl-9,9-diphenylfluoren-2-yl)-3,6-bis(4-phenanthren-9-ylphenyl)carbazole
CID 118475186
9-(7-naphthalen-1-yl-9,9-diphenylfluoren-2-yl)-3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]carbazole
CID 118475183
3-[9-(3-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 159770105
3-[9-(3-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 159858070
3,9-bis(4-naphthalen-1-ylphenyl)carbazole;3-(4-naphthalen-1-ylphenyl)-9-(3-phenylphenyl)carbazole
CID 157309871
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(7,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(6,9-diphenylcarbazol-3-yl)-6-naphthalen-1-yl-9-phenylcarbazole
CID 157256815

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium (CID 123959980) is 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium is CCC1(CC)Cc2ccc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)cc2-c2c3ccccc3cc[n+]21.
What is the InChIKey of 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is BUXBUXXWMFOTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N2/c1-3-53(4-2)34-40-23-26-41(33-47(40)52-46-20-10-7-15-37(46)29-30-54(52)53)55-50-27-24-38(44-21-11-16-35-13-5-8-18-42(35)44)31-48(50)49-32-39(25-28-51(49)55)45-22-12-17-36-14-6-9-19-43(36)45/h5-33H,3-4,34H2,1-2H3/q+1.
What are the key properties of 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium?
2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 705.93 g/mol, XLogP of 13.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123959980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).