13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

C₅₈H₆₀N₄O₂S₂ — CID 171714763

About 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene (PubChem CID 171714763) has the molecular formula C₅₈H₆₀N₄O₂S₂ and a molecular weight of 909.28 g/mol. Its IUPAC name is 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene.

Molecular Properties

• Compound Name: 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
• PubChem CID: 171714763
• Molecular Formula: C₅₈H₆₀N₄O₂S₂
• Molecular Weight: 909.28 g/mol
• Exact Mass: 908.42
• IUPAC Name: 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
• SMILES: CCCCC(CC)Cc1csc(-c2c3c(c(-c4cc(CC(CC)CCCC)cs4)c4c2=Nc2ccc5c(c2O4)c2ccccc2n5CC)=Nc2ccc4c(c2O3)c2ccccc2n4CC)c1
• InChI: InChI=1S/C58H60N4O2S2/c1-7-13-19-35(9-3)29-37-31-47(65-33-37)51-53-58(64-56-41(59-53)25-27-46-50(56)40-22-16-18-24-44(40)62(46)12-6)52(48-32-38(34-66-48)30-36(10-4)20-14-8-2)54-57(51)63-55-42(60-54)26-28-45-49(55)39-21-15-17-23-43(39)61(45)11-5/h15-18,21-28,31-36H,7-14,19-20,29-30H2,1-6H3
• InChIKey: CBENGPDQCBEOTE-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 53.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.28
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?

The IUPAC name of 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene (CID 171714763) is 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene.

What is the SMILES notation for 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?

The canonical SMILES for 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene is CCCCC(CC)Cc1csc(-c2c3c(c(-c4cc(CC(CC)CCCC)cs4)c4c2=Nc2ccc5c(c2O4)c2ccccc2n5CC)=Nc2ccc4c(c2O3)c2ccccc2n4CC)c1.

What is the InChIKey of 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?

The InChIKey is CBENGPDQCBEOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60N4O2S2/c1-7-13-19-35(9-3)29-37-31-47(65-33-37)51-53-58(64-56-41(59-53)25-27-46-50(56)40-22-16-18-24-44(40)62(46)12-6)52(48-32-38(34-66-48)30-36(10-4)20-14-8-2)54-57(51)63-55-42(60-54)26-28-45-49(55)39-21-15-17-23-43(39)61(45)11-5/h15-18,21-28,31-36H,7-14,19-20,29-30H2,1-6H3.

What are the key properties of 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?

13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene has a molecular weight of 909.28 g/mol, XLogP of 17.03, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,31-diethyl-2,20-bis[4-(2-ethylhexyl)thiophen-2-yl]-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene is sourced from PubChem (CID 171714763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171714763 — identifiers, structure, computed properties (public domain)

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