bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide

C78H68I4N4O2 — CID 139185718

IUPACbis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.[I-].[I-].[I-].[I-]
InChIInChI=1S/2C39H34N2O.4HI/c2*1-25-26(2)34-17-21-41-19-15-29-6-4-5-7-35(29)39(41)38(34)37-33(25)16-20-40-18-14-28(23-36(37)40)9-8-27-10-11-31-24-32(42-3)13-12-30(31)22-27;;;;/h2*4-15,18-19,22-24H,16-17,20-21H2,1-3H3;4*1H/q2*+2;;;;/p-4/b2*9-8+;;;;
InChIKeyFAUVGTPBLLXVCM-RWFLDQLXSA-J
MW1601.04 g/mol
LogP3.64
Rot. Bonds6

About bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide

bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide (PubChem CID 139185718) has the molecular formula C78H68I4N4O2 and a molecular weight of 1601.04 g/mol. Its IUPAC name is bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide.

Molecular Properties

Compound Namebis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide
PubChem CID139185718
Molecular FormulaC78H68I4N4O2
Molecular Weight1601.04 g/mol
Exact Mass1600.15
IUPAC Namebis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.[I-].[I-].[I-].[I-]
InChIInChI=1S/2C39H34N2O.4HI/c2*1-25-26(2)34-17-21-41-19-15-29-6-4-5-7-35(29)39(41)38(34)37-33(25)16-20-40-18-14-28(23-36(37)40)9-8-27-10-11-31-24-32(42-3)13-12-30(31)22-27;;;;/h2*4-15,18-19,22-24H,16-17,20-21H2,1-3H3;4*1H/q2*+2;;;;/p-4/b2*9-8+;;;;
InChIKeyFAUVGTPBLLXVCM-RWFLDQLXSA-J
XLogP3.64
TPSA33.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001601.04
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide with MolForge

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Related Compounds

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1-[5-(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630591
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CID 23630699
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2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
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Frequently Asked Questions

What is the IUPAC name of bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide?
The IUPAC name of bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide (CID 139185718) is bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide.
What is the SMILES notation for bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide?
The canonical SMILES for bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide is COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.[I-].[I-].[I-].[I-].
What is the InChIKey of bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide?
The InChIKey is FAUVGTPBLLXVCM-RWFLDQLXSA-J. The full InChI is InChI=1S/2C39H34N2O.4HI/c2*1-25-26(2)34-17-21-41-19-15-29-6-4-5-7-35(29)39(41)38(34)37-33(25)16-20-40-18-14-28(23-36(37)40)9-8-27-10-11-31-24-32(42-3)13-12-30(31)22-27;;;;/h2*4-15,18-19,22-24H,16-17,20-21H2,1-3H3;4*1H/q2*+2;;;;/p-4/b2*9-8+;;;;.
What are the key properties of bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide?
bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide has a molecular weight of 1601.04 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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);tetraiodide is sourced from PubChem (CID 139185718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).