16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene

C62H56N2+2 — CID 123258645

IUPAC16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
SMILESCCCCc1cccc2c3[n+](ccc12)C1(C[n+]2ccccc2-c2cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)ccc2C)C(c2ccccc2-3)C1(C)CC
InChIInChI=1S/C62H56N2/c1-5-7-20-46-25-19-30-54-53(46)34-36-64-59(54)55-28-14-15-29-56(55)60-61(4,6-2)62(60,64)42-63-35-17-16-31-58(63)57-41-49(33-32-43(57)3)47-26-18-27-48(37-47)52-39-50(44-21-10-8-11-22-44)38-51(40-52)45-23-12-9-13-24-45/h8-19,21-41,60H,5-7,20,42H2,1-4H3/q+2
InChIKeyJPOYKIXOBBRCKH-UHFFFAOYSA-N
MW829.14 g/mol
LogP14.99
Rot. Bonds11

About 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene

16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene (PubChem CID 123258645) has the molecular formula C62H56N2+2 and a molecular weight of 829.14 g/mol. Its IUPAC name is 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene.

Molecular Properties

Compound Name16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
PubChem CID123258645
Molecular FormulaC62H56N2+2
Molecular Weight829.14 g/mol
Exact Mass828.44
IUPAC Name16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
SMILESCCCCc1cccc2c3[n+](ccc12)C1(C[n+]2ccccc2-c2cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)ccc2C)C(c2ccccc2-3)C1(C)CC
InChIInChI=1S/C62H56N2/c1-5-7-20-46-25-19-30-54-53(46)34-36-64-59(54)55-28-14-15-29-56(55)60-61(4,6-2)62(60,64)42-63-35-17-16-31-58(63)57-41-49(33-32-43(57)3)47-26-18-27-48(37-47)52-39-50(44-21-10-8-11-22-44)38-51(40-52)45-23-12-9-13-24-45/h8-19,21-41,60H,5-7,20,42H2,1-4H3/q+2
InChIKeyJPOYKIXOBBRCKH-UHFFFAOYSA-N
XLogP14.99
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene with MolForge

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Related Compounds

4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 123151022
4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123743723
[3,5-bis(3-phenylphenyl)phenyl]-[3-[3-[2-[(4-butyl-8,9-diethyl-9H-isoquinolino[1,2-a]isoquinolin-7-ium-8-yl)methyl]isoquinolin-2-ium-1-yl]-4-methylphenyl]phenyl]methanone
CID 123683859
4-butyl-9-[2-[1-[5-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2-methylphenyl]isoquinolin-2-ium-2-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914366
2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole
CID 123625816
4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123167275
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
7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
CID 123482755
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
11-[3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-butyl-6,7-diethyl-6H-benzo[a]quinolizin-5-ium-7-yl)-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 123960873
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

Frequently Asked Questions

What is the IUPAC name of 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The IUPAC name of 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene (CID 123258645) is 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene.
What is the SMILES notation for 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The canonical SMILES for 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene is CCCCc1cccc2c3[n+](ccc12)C1(C[n+]2ccccc2-c2cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)ccc2C)C(c2ccccc2-3)C1(C)CC.
What is the InChIKey of 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The InChIKey is JPOYKIXOBBRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N2/c1-5-7-20-46-25-19-30-54-53(46)34-36-64-59(54)55-28-14-15-29-56(55)60-61(4,6-2)62(60,64)42-63-35-17-16-31-58(63)57-41-49(33-32-43(57)3)47-26-18-27-48(37-47)52-39-50(44-21-10-8-11-22-44)38-51(40-52)45-23-12-9-13-24-45/h8-19,21-41,60H,5-7,20,42H2,1-4H3/q+2.
What are the key properties of 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene has a molecular weight of 829.14 g/mol, XLogP of 14.99, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene is sourced from PubChem (CID 123258645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).