5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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

C38H36N4O4+2 — CID 118545987

IUPAC5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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
SMILESCOc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5ccc(OC)nc5OC)cc[n+]2CC4)CC3)c(OC)n1
InChIInChI=1S/C38H36N4O4/c1-43-33-13-11-29(37(39-33)45-3)7-5-25-15-19-41-21-17-27-9-10-28-18-22-42-20-16-26(24-32(42)36(28)35(27)31(41)23-25)6-8-30-12-14-34(44-2)40-38(30)46-4/h5-16,19-20,23-24H,17-18,21-22H2,1-4H3/q+2
InChIKeyKDRCGVHDHSDYNJ-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.87
Rot. Bonds8

About 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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

5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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 (PubChem CID 118545987) has the molecular formula C38H36N4O4+2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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.

Molecular Properties

Compound Name5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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
PubChem CID118545987
Molecular FormulaC38H36N4O4+2
Molecular Weight612.73 g/mol
Exact Mass612.27
IUPAC Name5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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
SMILESCOc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5ccc(OC)nc5OC)cc[n+]2CC4)CC3)c(OC)n1
InChIInChI=1S/C38H36N4O4/c1-43-33-13-11-29(37(39-33)45-3)7-5-25-15-19-41-21-17-27-9-10-28-18-22-42-20-16-26(24-32(42)36(28)35(27)31(41)23-25)6-8-30-12-14-34(44-2)40-38(30)46-4/h5-16,19-20,23-24H,17-18,21-22H2,1-4H3/q+2
InChIKeyKDRCGVHDHSDYNJ-UHFFFAOYSA-N
XLogP5.87
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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?
The IUPAC name of 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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 (CID 118545987) is 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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.
What is the SMILES notation for 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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?
The canonical SMILES for 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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 is COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5ccc(OC)nc5OC)cc[n+]2CC4)CC3)c(OC)n1.
What is the InChIKey of 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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?
The InChIKey is KDRCGVHDHSDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-43-33-13-11-29(37(39-33)45-3)7-5-25-15-19-41-21-17-27-9-10-28-18-22-42-20-16-26(24-32(42)36(28)35(27)31(41)23-25)6-8-30-12-14-34(44-2)40-38(30)46-4/h5-16,19-20,23-24H,17-18,21-22H2,1-4H3/q+2.
What are the key properties of 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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?
5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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 has a molecular weight of 612.73 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-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 is sourced from PubChem (CID 118545987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).