4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene

C45H24N6S6 — CID 59837046

IUPAC4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
SMILESc1csc(-c2ccc(-c3ccsc3)c3nc4n5c6c(-c7ccsc7)ccc(-c7ccsc7)c6nc5n5c6c(-c7ccsc7)ccc(-c7ccsc7)c6nc5n4c23)c1
InChIInChI=1S/C45H24N6S6/c1-2-36(57-14-1)35-8-5-32(27-11-17-54-22-27)39-42(35)51-44-47-38-31(26-10-16-53-21-26)4-7-34(29-13-19-56-24-29)41(38)49(44)43-46-37-30(25-9-15-52-20-25)3-6-33(28-12-18-55-23-28)40(37)50(43)45(51)48-39/h1-24H
InChIKeySUQZXTIIIWUYEV-UHFFFAOYSA-N
MW841.13 g/mol
LogP14.46
Rot. Bonds6

About 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene

4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene (PubChem CID 59837046) has the molecular formula C45H24N6S6 and a molecular weight of 841.13 g/mol. Its IUPAC name is 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene.

Molecular Properties

Compound Name4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
PubChem CID59837046
Molecular FormulaC45H24N6S6
Molecular Weight841.13 g/mol
Exact Mass840.04
IUPAC Name4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
SMILESc1csc(-c2ccc(-c3ccsc3)c3nc4n5c6c(-c7ccsc7)ccc(-c7ccsc7)c6nc5n5c6c(-c7ccsc7)ccc(-c7ccsc7)c6nc5n4c23)c1
InChIInChI=1S/C45H24N6S6/c1-2-36(57-14-1)35-8-5-32(27-11-17-54-22-27)39-42(35)51-44-47-38-31(26-10-16-53-21-26)4-7-34(29-13-19-56-24-29)41(38)49(44)43-46-37-30(25-9-15-52-20-25)3-6-33(28-12-18-55-23-28)40(37)50(43)45(51)48-39/h1-24H
InChIKeySUQZXTIIIWUYEV-UHFFFAOYSA-N
XLogP14.46
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
The IUPAC name of 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene (CID 59837046) is 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene.
What is the SMILES notation for 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
The canonical SMILES for 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene is c1csc(-c2ccc(-c3ccsc3)c3nc4n5c6c(-c7ccsc7)ccc(-c7ccsc7)c6nc5n5c6c(-c7ccsc7)ccc(-c7ccsc7)c6nc5n4c23)c1.
What is the InChIKey of 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
The InChIKey is SUQZXTIIIWUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N6S6/c1-2-36(57-14-1)35-8-5-32(27-11-17-54-22-27)39-42(35)51-44-47-38-31(26-10-16-53-21-26)4-7-34(29-13-19-56-24-29)41(38)49(44)43-46-37-30(25-9-15-52-20-25)3-6-33(28-12-18-55-23-28)40(37)50(43)45(51)48-39/h1-24H.
What are the key properties of 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene has a molecular weight of 841.13 g/mol, XLogP of 14.46, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-7,13,16,22,25-penta(thiophen-3-yl)-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene is sourced from PubChem (CID 59837046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).