3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium

C35H34NO+ — CID 176822878

IUPAC3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc2c3c(ccc2c[n+]1C)C(C)(C)CCC3(C)C
InChIInChI=1S/C35H34NO/c1-21-11-14-26-25-15-12-22-9-7-8-10-24(22)32(25)37-33(26)30(21)29-19-27-23(20-36(29)6)13-16-28-31(27)35(4,5)18-17-34(28,2)3/h7-16,19-20H,17-18H2,1-6H3/q+1
InChIKeyGBQMQTADSCLFMU-UHFFFAOYSA-N
MW484.66 g/mol
LogP9.04
Rot. Bonds1

About 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium

3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium (PubChem CID 176822878) has the molecular formula C35H34NO+ and a molecular weight of 484.66 g/mol. Its IUPAC name is 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
PubChem CID176822878
Molecular FormulaC35H34NO+
Molecular Weight484.66 g/mol
Exact Mass484.26
IUPAC Name3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc2c3c(ccc2c[n+]1C)C(C)(C)CCC3(C)C
InChIInChI=1S/C35H34NO/c1-21-11-14-26-25-15-12-22-9-7-8-10-24(22)32(25)37-33(26)30(21)29-19-27-23(20-36(29)6)13-16-28-31(27)35(4,5)18-17-34(28,2)3/h7-16,19-20H,17-18H2,1-6H3/q+1
InChIKeyGBQMQTADSCLFMU-UHFFFAOYSA-N
XLogP9.04
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822447
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
1,4-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822345
2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium
CID 176822832
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
CID 176822853
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
6,17,17,20,20-pentamethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4(9),5,7,10,12,14,16(21)-octaene
CID 176822456
2,5,5,8,8-pentamethyl-1-(3,3,6,6,18-pentamethyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15(20),16,18-octaen-19-yl)-6,7-dihydroisoquinolin-2-ium
CID 176822368
9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline
CID 176822477

Frequently Asked Questions

What is the IUPAC name of 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium?
The IUPAC name of 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium (CID 176822878) is 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium?
The canonical SMILES for 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium is Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc2c3c(ccc2c[n+]1C)C(C)(C)CCC3(C)C.
What is the InChIKey of 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium?
The InChIKey is GBQMQTADSCLFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34NO/c1-21-11-14-26-25-15-12-22-9-7-8-10-24(22)32(25)37-33(26)30(21)29-19-27-23(20-36(29)6)13-16-28-31(27)35(4,5)18-17-34(28,2)3/h7-16,19-20H,17-18H2,1-6H3/q+1.
What are the key properties of 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium?
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium has a molecular weight of 484.66 g/mol, XLogP of 9.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 176822878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).