5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene

C60H68N2+2 — CID 123513247

IUPAC5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene
SMILESCCC1(C)c2cc3c(cc2-c2ccc(-c4ccccc4)c[n+]2C1(CC)CC[n+]1cc2c(cc1-c1ccc(-c4ccccc4)cc1C)C(C)(C)CCC2(C)C)C1CC2CC3CC1C2
InChIInChI=1S/C60H68N2/c1-9-59(8)52-35-49-46-31-40-30-45(33-46)48(32-40)50(49)34-51(52)55-24-22-44(42-19-15-12-16-20-42)37-62(55)60(59,10-2)27-28-61-38-54-53(57(4,5)25-26-58(54,6)7)36-56(61)47-23-21-43(29-39(47)3)41-17-13-11-14-18-41/h11-24,29,34-38,40,45-46,48H,9-10,25-28,30-33H2,1-8H3/q+2
InChIKeyKQZFLZLHQSWQSO-UHFFFAOYSA-N
MW817.22 g/mol
LogP14.46
Rot. Bonds8

About 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene

5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene (PubChem CID 123513247) has the molecular formula C60H68N2+2 and a molecular weight of 817.22 g/mol. Its IUPAC name is 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene.

Molecular Properties

Compound Name5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene
PubChem CID123513247
Molecular FormulaC60H68N2+2
Molecular Weight817.22 g/mol
Exact Mass816.54
IUPAC Name5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene
SMILESCCC1(C)c2cc3c(cc2-c2ccc(-c4ccccc4)c[n+]2C1(CC)CC[n+]1cc2c(cc1-c1ccc(-c4ccccc4)cc1C)C(C)(C)CCC2(C)C)C1CC2CC3CC1C2
InChIInChI=1S/C60H68N2/c1-9-59(8)52-35-49-46-31-40-30-45(33-46)48(32-40)50(49)34-51(52)55-24-22-44(42-19-15-12-16-20-42)37-62(55)60(59,10-2)27-28-61-38-54-53(57(4,5)25-26-58(54,6)7)36-56(61)47-23-21-43(29-39(47)3)41-17-13-11-14-18-41/h11-24,29,34-38,40,45-46,48H,9-10,25-28,30-33H2,1-8H3/q+2
InChIKeyKQZFLZLHQSWQSO-UHFFFAOYSA-N
XLogP14.46
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.22
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene with MolForge

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Related Compounds

2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
CID 123354635
9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
CID 123198924
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
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
CID 123745859
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-nonacyclo[23.3.1.18,11.123,27.02,22.04,20.05,18.07,16.010,15]hentriaconta-2(22),3,5,7(16),17,20-hexaene]-4-amine
CID 166880976
1,1,4,4-tetramethyl-6-phenyl-2,3-dihydroanthracene
CID 10470919
6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 176595869
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene
CID 123499866
4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]aniline
CID 171735947

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene?
The IUPAC name of 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene (CID 123513247) is 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene.
What is the SMILES notation for 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene?
The canonical SMILES for 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene is CCC1(C)c2cc3c(cc2-c2ccc(-c4ccccc4)c[n+]2C1(CC)CC[n+]1cc2c(cc1-c1ccc(-c4ccccc4)cc1C)C(C)(C)CCC2(C)C)C1CC2CC3CC1C2.
What is the InChIKey of 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene?
The InChIKey is KQZFLZLHQSWQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N2/c1-9-59(8)52-35-49-46-31-40-30-45(33-46)48(32-40)50(49)34-51(52)55-24-22-44(42-19-15-12-16-20-42)37-62(55)60(59,10-2)27-28-61-38-54-53(57(4,5)25-26-58(54,6)7)36-56(61)47-23-21-43(29-39(47)3)41-17-13-11-14-18-41/h11-24,29,34-38,40,45-46,48H,9-10,25-28,30-33H2,1-8H3/q+2.
What are the key properties of 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene?
5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene has a molecular weight of 817.22 g/mol, XLogP of 14.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene is sourced from PubChem (CID 123513247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).