2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium

C50H50N3+ — CID 123570013

IUPAC2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4c6ccccc6cc[n+]4C(CC)(CC)C5(C)CC)c3)n2)c1
InChIInChI=1S/C50H50N3/c1-6-10-18-35-19-16-24-40(31-35)46-34-45(37-21-12-11-13-22-37)51-48(52-46)41-25-17-23-38(32-41)39-27-28-44-43(33-39)47-42-26-15-14-20-36(42)29-30-53(47)50(8-3,9-4)49(44,5)7-2/h11-17,19-34H,6-10,18H2,1-5H3/q+1
InChIKeyMLBHHYKIWNXYMT-UHFFFAOYSA-N
MW692.97 g/mol
LogP12.79
Rot. Bonds10

About 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium

2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123570013) has the molecular formula C50H50N3+ and a molecular weight of 692.97 g/mol. Its IUPAC name is 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123570013
Molecular FormulaC50H50N3+
Molecular Weight692.97 g/mol
Exact Mass692.40
IUPAC Name2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4c6ccccc6cc[n+]4C(CC)(CC)C5(C)CC)c3)n2)c1
InChIInChI=1S/C50H50N3/c1-6-10-18-35-19-16-24-40(31-35)46-34-45(37-21-12-11-13-22-37)51-48(52-46)41-25-17-23-38(32-41)39-27-28-44-43(33-39)47-42-26-15-14-20-36(42)29-30-53(47)50(8-3,9-4)49(44,5)7-2/h11-17,19-34H,6-10,18H2,1-5H3/q+1
InChIKeyMLBHHYKIWNXYMT-UHFFFAOYSA-N
XLogP12.79
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butylphenyl)-4-phenylquinoline
CID 141357650
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole
CID 170221746
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
4-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 167344604
2-[3-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;4-[3-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 159773726
2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine
CID 163918650
4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine
CID 146632151
4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 146632178
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium (CID 123570013) is 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium is CCCCc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4c6ccccc6cc[n+]4C(CC)(CC)C5(C)CC)c3)n2)c1.
What is the InChIKey of 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is MLBHHYKIWNXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N3/c1-6-10-18-35-19-16-24-40(31-35)46-34-45(37-21-12-11-13-22-37)51-48(52-46)41-25-17-23-38(32-41)39-27-28-44-43(33-39)47-42-26-15-14-20-36(42)29-30-53(47)50(8-3,9-4)49(44,5)7-2/h11-17,19-34H,6-10,18H2,1-5H3/q+1.
What are the key properties of 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 692.97 g/mol, XLogP of 12.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123570013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).