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

C71H64N2+2 — CID 123432091

IUPAC10-[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
SMILESCCCCc1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)-c5cccc[n+]5C(CC)(C5C[n+]7ccccc7-c7ccccc75)C6(C)CC)c4)c3)c2)c1
InChIInChI=1S/C71H64N2/c1-5-8-23-50-24-21-29-53(40-50)59-42-57(51-25-11-9-12-26-51)44-61(46-59)62-45-58(52-27-13-10-14-28-52)43-60(47-62)55-31-22-30-54(41-55)56-36-37-66-65(48-56)69-35-18-20-39-73(69)71(7-3,70(66,4)6-2)67-49-72-38-19-17-34-68(72)64-33-16-15-32-63(64)67/h9-22,24-48,67H,5-8,23,49H2,1-4H3/q+2
InChIKeyRUCDBJUGIJGFPZ-UHFFFAOYSA-N
MW945.31 g/mol
LogP17.52
Rot. Bonds12

About 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

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 (PubChem CID 123432091) has the molecular formula C71H64N2+2 and a molecular weight of 945.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID123432091
Molecular FormulaC71H64N2+2
Molecular Weight945.31 g/mol
Exact Mass944.51
IUPAC Name10-[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
SMILESCCCCc1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)-c5cccc[n+]5C(CC)(C5C[n+]7ccccc7-c7ccccc75)C6(C)CC)c4)c3)c2)c1
InChIInChI=1S/C71H64N2/c1-5-8-23-50-24-21-29-53(40-50)59-42-57(51-25-11-9-12-26-51)44-61(46-59)62-45-58(52-27-13-10-14-28-52)43-60(47-62)55-31-22-30-54(41-55)56-36-37-66-65(48-56)69-35-18-20-39-73(69)71(7-3,70(66,4)6-2)67-49-72-38-19-17-34-68(72)64-33-16-15-32-63(64)67/h9-22,24-48,67H,5-8,23,49H2,1-4H3/q+2
InChIKeyRUCDBJUGIJGFPZ-UHFFFAOYSA-N
XLogP17.52
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.31
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
CID 123667283
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
10-[3-[3-(3-butylphenyl)-5-naphthalen-1-ylphenyl]phenyl]-6,7-diethyl-7-(6-methyl-5,6-dihydrobenzo[c]phenanthren-5-yl)-6H-benzo[a]quinolizin-5-ium
CID 123340141
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
CID 123442926
2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123209505
15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
CID 123738720
6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123372235
10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium
CID 123136397
11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
CID 123357911

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)-c5cccc[n+]5C(CC)(C5C[n+]7ccccc7-c7ccccc75)C6(C)CC)c4)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is RUCDBJUGIJGFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64N2/c1-5-8-23-50-24-21-29-53(40-50)59-42-57(51-25-11-9-12-26-51)44-61(46-59)62-45-58(52-27-13-10-14-28-52)43-60(47-62)55-31-22-30-54(41-55)56-36-37-66-65(48-56)69-35-18-20-39-73(69)71(7-3,70(66,4)6-2)67-49-72-38-19-17-34-68(72)64-33-16-15-32-63(64)67/h9-22,24-48,67H,5-8,23,49H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 945.31 g/mol, XLogP of 17.52, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123432091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).