1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium

C60H64N2O2S3+2 — CID 118118026

IUPAC1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium
SMILESCCCCCCC[n+]1ccc(-c2ccc(OC)c(-c3sc4c(sc5c(-c6ccccc6)c(-c6c(OC)ccc(-c7cc[n+](CCCCCCC)cc7)c6C)sc54)c3-c3ccccc3)c2C)cc1
InChIInChI=1S/C60H64N2O2S3/c1-7-9-11-13-21-35-61-37-31-43(32-38-61)47-27-29-49(63-5)51(41(47)3)55-53(45-23-17-15-18-24-45)57-59(65-55)60-58(67-57)54(46-25-19-16-20-26-46)56(66-60)52-42(4)48(28-30-50(52)64-6)44-33-39-62(40-34-44)36-22-14-12-10-8-2/h15-20,23-34,37-40H,7-14,21-22,35-36H2,1-6H3/q+2
InChIKeyVQADMQVXCPCNPW-UHFFFAOYSA-N
MW941.39 g/mol
LogP17.33
Rot. Bonds20

About 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium

1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium (PubChem CID 118118026) has the molecular formula C60H64N2O2S3+2 and a molecular weight of 941.39 g/mol. Its IUPAC name is 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium
PubChem CID118118026
Molecular FormulaC60H64N2O2S3+2
Molecular Weight941.39 g/mol
Exact Mass940.41
IUPAC Name1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium
SMILESCCCCCCC[n+]1ccc(-c2ccc(OC)c(-c3sc4c(sc5c(-c6ccccc6)c(-c6c(OC)ccc(-c7cc[n+](CCCCCCC)cc7)c6C)sc54)c3-c3ccccc3)c2C)cc1
InChIInChI=1S/C60H64N2O2S3/c1-7-9-11-13-21-35-61-37-31-43(32-38-61)47-27-29-49(63-5)51(41(47)3)55-53(45-23-17-15-18-24-45)57-59(65-55)60-58(67-57)54(46-25-19-16-20-26-46)56(66-60)52-42(4)48(28-30-50(52)64-6)44-33-39-62(40-34-44)36-22-14-12-10-8-2/h15-20,23-34,37-40H,7-14,21-22,35-36H2,1-6H3/q+2
InChIKeyVQADMQVXCPCNPW-UHFFFAOYSA-N
XLogP17.33
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.39
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium?
The IUPAC name of 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium (CID 118118026) is 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium.
What is the SMILES notation for 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium?
The canonical SMILES for 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium is CCCCCCC[n+]1ccc(-c2ccc(OC)c(-c3sc4c(sc5c(-c6ccccc6)c(-c6c(OC)ccc(-c7cc[n+](CCCCCCC)cc7)c6C)sc54)c3-c3ccccc3)c2C)cc1.
What is the InChIKey of 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium?
The InChIKey is VQADMQVXCPCNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N2O2S3/c1-7-9-11-13-21-35-61-37-31-43(32-38-61)47-27-29-49(63-5)51(41(47)3)55-53(45-23-17-15-18-24-45)57-59(65-55)60-58(67-57)54(46-25-19-16-20-26-46)56(66-60)52-42(4)48(28-30-50(52)64-6)44-33-39-62(40-34-44)36-22-14-12-10-8-2/h15-20,23-34,37-40H,7-14,21-22,35-36H2,1-6H3/q+2.
What are the key properties of 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium?
1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium has a molecular weight of 941.39 g/mol, XLogP of 17.33, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[3-[10-[3-(1-heptylpyridin-1-ium-4-yl)-6-methoxy-2-methylphenyl]-5,9-diphenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxy-2-methylphenyl]pyridin-1-ium is sourced from PubChem (CID 118118026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).