14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene

C56H43N3+2 — CID 175619513

IUPAC14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
SMILESC=CC1C2c3ccccc3-c3cc(C)cc[n+]3C2c2ccc(-c3ccc(-c4ccc(C)cc4-c4ccccc4)c4ccnc(-c5ccccc5)c34)cc2-c2cccc[n+]21
InChIInChI=1S/C56H43N3/c1-4-50-54-45-20-12-11-19-44(45)52-34-37(3)29-32-59(52)56(54)47-25-23-40(35-49(47)51-21-13-14-31-58(50)51)41-26-27-42(43-24-22-36(2)33-48(43)38-15-7-5-8-16-38)46-28-30-57-55(53(41)46)39-17-9-6-10-18-39/h4-35,50,54,56H,1H2,2-3H3/q+2
InChIKeyUYZOVRAZYSEYGO-UHFFFAOYSA-N
MW757.98 g/mol
LogP12.86
Rot. Bonds5

About 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene

14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene (PubChem CID 175619513) has the molecular formula C56H43N3+2 and a molecular weight of 757.98 g/mol. Its IUPAC name is 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene.

Molecular Properties

Compound Name14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
PubChem CID175619513
Molecular FormulaC56H43N3+2
Molecular Weight757.98 g/mol
Exact Mass757.34
IUPAC Name14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
SMILESC=CC1C2c3ccccc3-c3cc(C)cc[n+]3C2c2ccc(-c3ccc(-c4ccc(C)cc4-c4ccccc4)c4ccnc(-c5ccccc5)c34)cc2-c2cccc[n+]21
InChIInChI=1S/C56H43N3/c1-4-50-54-45-20-12-11-19-44(45)52-34-37(3)29-32-59(52)56(54)47-25-23-40(35-49(47)51-21-13-14-31-58(50)51)41-26-27-42(43-24-22-36(2)33-48(43)38-15-7-5-8-16-38)46-28-30-57-55(53(41)46)39-17-9-6-10-18-39/h4-35,50,54,56H,1H2,2-3H3/q+2
InChIKeyUYZOVRAZYSEYGO-UHFFFAOYSA-N
XLogP12.86
TPSA20.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene with MolForge

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Related Compounds

9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170188593
3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 170081511
7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 175620999
6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194
8-methyl-3-[4-(4-phenylphenyl)phenyl]fluoranthene
CID 58995610
[6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
CID 174099755
7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene
CID 175620774
5-(4-ethenylphenyl)-11,18-diphenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 91116321
4-methyl-1-(4-methylphenyl)-2-[3-(4-methylphenyl)phenyl]benzene
CID 58892414
4-methyl-2-(3-methylphenyl)-1-[2-(3-methylphenyl)phenyl]benzene
CID 58892355
2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium
CID 174148807
1-methyl-2,4-diphenylbenzene;1-methyl-3,5-diphenylbenzene;4-methyl-1,2-diphenylbenzene;1-methyl-3-[2-(2-phenylphenyl)phenyl]benzene;1-methyl-3-[2-(3-phenylphenyl)phenyl]benzene;1-methyl-4-[2-(2-phenylphenyl)phenyl]benzene
CID 161087634

Frequently Asked Questions

What is the IUPAC name of 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene?
The IUPAC name of 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene (CID 175619513) is 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene.
What is the SMILES notation for 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene?
The canonical SMILES for 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene is C=CC1C2c3ccccc3-c3cc(C)cc[n+]3C2c2ccc(-c3ccc(-c4ccc(C)cc4-c4ccccc4)c4ccnc(-c5ccccc5)c34)cc2-c2cccc[n+]21.
What is the InChIKey of 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene?
The InChIKey is UYZOVRAZYSEYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43N3/c1-4-50-54-45-20-12-11-19-44(45)52-34-37(3)29-32-59(52)56(54)47-25-23-40(35-49(47)51-21-13-14-31-58(50)51)41-26-27-42(43-24-22-36(2)33-48(43)38-15-7-5-8-16-38)46-28-30-57-55(53(41)46)39-17-9-6-10-18-39/h4-35,50,54,56H,1H2,2-3H3/q+2.
What are the key properties of 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene?
14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene has a molecular weight of 757.98 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene is sourced from PubChem (CID 175619513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).