3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide

C133H114IN5O10 — CID 158437626

IUPAC3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)[n+]1C.Cc1c2cc(CO)c(CO)cc2cc(-c2cccc3c2oc2ccccc23)[n+]1C.Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.Cc1nc(-c2cccc3c2oc2ccccc23)cc2cc(CO)c(CO)cc12.[CH3-].[I-].c1ccc(Cc2cccc(-c3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C31H28NO2.C30H25NO2.C25H22NO3.C24H19NO3.C22H17N.CH3.HI/c1-21-30-17-29(20-34)28(19-33)16-26(30)18-31(32(21)2)27-14-24(22-9-5-3-6-10-22)13-25(15-27)23-11-7-4-8-12-23;1-20-29-16-28(19-33)27(18-32)15-25(29)17-30(31-20)26-13-23(21-8-4-2-5-9-21)12-24(14-26)22-10-6-3-7-11-22;1-15-22-11-18(14-28)17(13-27)10-16(22)12-23(26(15)2)21-8-5-7-20-19-6-3-4-9-24(19)29-25(20)21;1-14-21-10-17(13-27)16(12-26)9-15(21)11-22(25-14)20-7-4-6-19-18-5-2-3-8-23(18)28-24(19)20;1-2-7-17(8-3-1)13-18-9-6-12-20(14-18)22-15-19-10-4-5-11-21(19)16-23-22;;/h3-18,33-34H,19-20H2,1-2H3;2-17,32-33H,18-19H2,1H3;3-12,27-28H,13-14H2,1-2H3;2-11,26-27H,12-13H2,1H3;1-12,14-16H,13H2;1H3;1H/q+1;;+1;;;-1;/p-1
InChIKeyLMFXHQFHDURONG-UHFFFAOYSA-M
MW2069.30 g/mol
LogP25.05
Rot. Bonds19

About 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide

3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide (PubChem CID 158437626) has the molecular formula C133H114IN5O10 and a molecular weight of 2069.30 g/mol. Its IUPAC name is 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide.

Molecular Properties

Compound Name3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide
PubChem CID158437626
Molecular FormulaC133H114IN5O10
Molecular Weight2069.30 g/mol
Exact Mass2067.76
IUPAC Name3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)[n+]1C.Cc1c2cc(CO)c(CO)cc2cc(-c2cccc3c2oc2ccccc23)[n+]1C.Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.Cc1nc(-c2cccc3c2oc2ccccc23)cc2cc(CO)c(CO)cc12.[CH3-].[I-].c1ccc(Cc2cccc(-c3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C31H28NO2.C30H25NO2.C25H22NO3.C24H19NO3.C22H17N.CH3.HI/c1-21-30-17-29(20-34)28(19-33)16-26(30)18-31(32(21)2)27-14-24(22-9-5-3-6-10-22)13-25(15-27)23-11-7-4-8-12-23;1-20-29-16-28(19-33)27(18-32)15-25(29)17-30(31-20)26-13-23(21-8-4-2-5-9-21)12-24(14-26)22-10-6-3-7-11-22;1-15-22-11-18(14-28)17(13-27)10-16(22)12-23(26(15)2)21-8-5-7-20-19-6-3-4-9-24(19)29-25(20)21;1-14-21-10-17(13-27)16(12-26)9-15(21)11-22(25-14)20-7-4-6-19-18-5-2-3-8-23(18)28-24(19)20;1-2-7-17(8-3-1)13-18-9-6-12-20(14-18)22-15-19-10-4-5-11-21(19)16-23-22;;/h3-18,33-34H,19-20H2,1-2H3;2-17,32-33H,18-19H2,1H3;3-12,27-28H,13-14H2,1-2H3;2-11,26-27H,12-13H2,1H3;1-12,14-16H,13H2;1H3;1H/q+1;;+1;;;-1;/p-1
InChIKeyLMFXHQFHDURONG-UHFFFAOYSA-M
XLogP25.05
TPSA234.55 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.30
LogP ≤ 525.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide with MolForge

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Related Compounds

5-[(E)-2-dibenzofuran-2-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738796
5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738800
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738850
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738854
5,7-bis[(E)-2-(1-benzofuran-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738859
5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738871
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonic acid
CID 135145221
8-[4-(1,1,2,2,3,3,4,4,5,5-Decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 157280365
CID 157345472
CID 157345472
CID 157370279
CID 157370279
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;4-(2H-dibenzofuran-2-id-3-yl)-7-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;4-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium)
CID 157731989
bis(iridium);methanol;tris(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine);5-methyl-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(7-propan-2-yldibenzofuran-4-yl)pyridine;trifluoromethanesulfonic acid
CID 157760489

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide?
The IUPAC name of 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide (CID 158437626) is 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide.
What is the SMILES notation for 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide?
The canonical SMILES for 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide is Cc1c2cc(CO)c(CO)cc2cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)[n+]1C.Cc1c2cc(CO)c(CO)cc2cc(-c2cccc3c2oc2ccccc23)[n+]1C.Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.Cc1nc(-c2cccc3c2oc2ccccc23)cc2cc(CO)c(CO)cc12.[CH3-].[I-].c1ccc(Cc2cccc(-c3cc4ccccc4cn3)c2)cc1.
What is the InChIKey of 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide?
The InChIKey is LMFXHQFHDURONG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28NO2.C30H25NO2.C25H22NO3.C24H19NO3.C22H17N.CH3.HI/c1-21-30-17-29(20-34)28(19-33)16-26(30)18-31(32(21)2)27-14-24(22-9-5-3-6-10-22)13-25(15-27)23-11-7-4-8-12-23;1-20-29-16-28(19-33)27(18-32)15-25(29)17-30(31-20)26-13-23(21-8-4-2-5-9-21)12-24(14-26)22-10-6-3-7-11-22;1-15-22-11-18(14-28)17(13-27)10-16(22)12-23(26(15)2)21-8-5-7-20-19-6-3-4-9-24(19)29-25(20)21;1-14-21-10-17(13-27)16(12-26)9-15(21)11-22(25-14)20-7-4-6-19-18-5-2-3-8-23(18)28-24(19)20;1-2-7-17(8-3-1)13-18-9-6-12-20(14-18)22-15-19-10-4-5-11-21(19)16-23-22;;/h3-18,33-34H,19-20H2,1-2H3;2-17,32-33H,18-19H2,1H3;3-12,27-28H,13-14H2,1-2H3;2-11,26-27H,12-13H2,1H3;1-12,14-16H,13H2;1H3;1H/q+1;;+1;;;-1;/p-1.
What are the key properties of 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide?
3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide has a molecular weight of 2069.30 g/mol, XLogP of 25.05, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide is sourced from PubChem (CID 158437626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).