(1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane

C43H50N8 — CID 143089305

About (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane

(1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane (PubChem CID 143089305) has the molecular formula C43H50N8 and a molecular weight of 678.93 g/mol. Its IUPAC name is (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane.

Molecular Properties

• Compound Name: (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane
• PubChem CID: 143089305
• Molecular Formula: C43H50N8
• Molecular Weight: 678.93 g/mol
• Exact Mass: 678.42
• IUPAC Name: (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane
• SMILES: C=C/C=C1NCC(/C(C=C)=C/CN)=C2/C=CC(=N2)C(C(/C=C\N)=C/C)=C2/CC/C(=C(\C3=CCNC=C3)C3=N/C(=C\1C1=CCNC=C1)C=C3)N2.CC
• InChI: InChI=1S/C41H44N8.C2H6/c1-4-7-33-40(29-16-22-44-23-17-29)36-11-13-38(49-36)41(30-18-24-45-25-19-30)37-12-10-35(48-37)39(28(6-3)15-21-43)34-9-8-32(47-34)31(26-46-33)27(5-2)14-20-42;1-2/h4-9,11,13-19,21-22,24,44-46,48H,1-2,10,12,20,23,25-26,42-43H2,3H3;1-2H3/b21-15-,27-14+,28-6+,32-31+,33-7-,39-35-,40-36-,41-37-
• InChIKey: OWOKIPUWGNMOPO-QRZGXWPGSA-N
• XLogP: 6.68
• TPSA: 124.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.93
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane?

The IUPAC name of (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane (CID 143089305) is (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane.

What is the SMILES notation for (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane?

The canonical SMILES for (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane is C=C/C=C1NCC(/C(C=C)=C/CN)=C2/C=CC(=N2)C(C(/C=C\N)=C/C)=C2/CC/C(=C(\C3=CCNC=C3)C3=N/C(=C\1C1=CCNC=C1)C=C3)N2.CC.

What is the InChIKey of (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane?

The InChIKey is OWOKIPUWGNMOPO-QRZGXWPGSA-N. The full InChI is InChI=1S/C41H44N8.C2H6/c1-4-7-33-40(29-16-22-44-23-17-29)36-11-13-38(49-36)41(30-18-24-45-25-19-30)37-12-10-35(48-37)39(28(6-3)15-21-43)34-9-8-32(47-34)31(26-46-33)27(5-2)14-20-42;1-2/h4-9,11,13-19,21-22,24,44-46,48H,1-2,10,12,20,23,25-26,42-43H2,3H3;1-2H3/b21-15-,27-14+,28-6+,32-31+,33-7-,39-35-,40-36-,41-37-;.

What are the key properties of (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane?

(1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane has a molecular weight of 678.93 g/mol, XLogP of 6.68, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-3-[(2Z,6Z,11Z,13Z,16Z)-16-[(3E)-5-aminopenta-1,3-dien-3-yl]-7,12-bis(1,2-dihydropyridin-4-yl)-13-prop-2-enylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,6,8(21),9,11,16,18-octaen-2-yl]penta-1,3-dien-1-amine;ethane is sourced from PubChem (CID 143089305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).