10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene

C60H38N2O2S — CID 144604347

IUPAC10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
SMILESC/C=C\C(=C/C)n1c2ccc(-c3cccc4c3oc3ccccc34)cc2c2c3sc4c(ccc5c4c4cc(-c6cccc7c6oc6ccccc67)ccc4n5-c4ccccc4)c3ccc21
InChIInChI=1S/C60H38N2O2S/c1-3-14-37(4-2)61-49-29-25-35(39-19-12-21-43-41-17-8-10-23-53(41)63-57(39)43)33-47(49)55-51(61)31-27-45-46-28-32-52-56(60(46)65-59(45)55)48-34-36(26-30-50(48)62(52)38-15-6-5-7-16-38)40-20-13-22-44-42-18-9-11-24-54(42)64-58(40)44/h3-34H,1-2H3/b14-3-,37-4+
InChIKeyLQPAXIWPYNBXBM-JMLHTCJGSA-N
MW851.04 g/mol
LogP17.83
Rot. Bonds5

About 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene

10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene (PubChem CID 144604347) has the molecular formula C60H38N2O2S and a molecular weight of 851.04 g/mol. Its IUPAC name is 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene.

Molecular Properties

Compound Name10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
PubChem CID144604347
Molecular FormulaC60H38N2O2S
Molecular Weight851.04 g/mol
Exact Mass850.27
IUPAC Name10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
SMILESC/C=C\C(=C/C)n1c2ccc(-c3cccc4c3oc3ccccc34)cc2c2c3sc4c(ccc5c4c4cc(-c6cccc7c6oc6ccccc67)ccc4n5-c4ccccc4)c3ccc21
InChIInChI=1S/C60H38N2O2S/c1-3-14-37(4-2)61-49-29-25-35(39-19-12-21-43-41-17-8-10-23-53(41)63-57(39)43)33-47(49)55-51(61)31-27-45-46-28-32-52-56(60(46)65-59(45)55)48-34-36(26-30-50(48)62(52)38-15-6-5-7-16-38)40-20-13-22-44-42-18-9-11-24-54(42)64-58(40)44/h3-34H,1-2H3/b14-3-,37-4+
InChIKeyLQPAXIWPYNBXBM-JMLHTCJGSA-N
XLogP17.83
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.04
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene with MolForge

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Related Compounds

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3-Dibenzofuran-2-yl-9-[4-[3-[3-[3-(4-fluorophenyl)phenyl]phenyl]phenyl]-2,6-dimethylphenyl]carbazole
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9-[(2E,4E)-4-dibenzofuran-4-yl-6-[2-[(Z)-3-fluoroprop-1-enyl]-3-methylindol-1-yl]hepta-2,4,6-trien-2-yl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?
The IUPAC name of 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene (CID 144604347) is 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene.
What is the SMILES notation for 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?
The canonical SMILES for 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene is C/C=C\C(=C/C)n1c2ccc(-c3cccc4c3oc3ccccc34)cc2c2c3sc4c(ccc5c4c4cc(-c6cccc7c6oc6ccccc67)ccc4n5-c4ccccc4)c3ccc21.
What is the InChIKey of 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?
The InChIKey is LQPAXIWPYNBXBM-JMLHTCJGSA-N. The full InChI is InChI=1S/C60H38N2O2S/c1-3-14-37(4-2)61-49-29-25-35(39-19-12-21-43-41-17-8-10-23-53(41)63-57(39)43)33-47(49)55-51(61)31-27-45-46-28-32-52-56(60(46)65-59(45)55)48-34-36(26-30-50(48)62(52)38-15-6-5-7-16-38)40-20-13-22-44-42-18-9-11-24-54(42)64-58(40)44/h3-34H,1-2H3/b14-3-,37-4+.
What are the key properties of 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?
10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene has a molecular weight of 851.04 g/mol, XLogP of 17.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-di(dibenzofuran-4-yl)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene is sourced from PubChem (CID 144604347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).