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

C42H46N8 — CID 143089308

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

(1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene (PubChem CID 143089308) has the molecular formula C42H46N8 and a molecular weight of 662.89 g/mol. Its IUPAC name is (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene.

Molecular Properties

• Compound Name: (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene
• PubChem CID: 143089308
• Molecular Formula: C42H46N8
• Molecular Weight: 662.89 g/mol
• Exact Mass: 662.38
• IUPAC Name: (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene
• SMILES: C=C1NC/C(C2=CCNC=C2)=C2/C=CC(=N2)C(C(/C=C\N)=C/C)=c2/cc/c([nH]2)=C(\C2=CCNC=C2)C2=N/C(=C1/C(/C=C\N)=C/C)C=C2.C=CC
• InChI: InChI=1S/C39H40N8.C3H6/c1-4-26(12-18-40)37-25(3)44-24-30(28-14-20-42-21-15-28)31-6-7-33(45-31)38(27(5-2)13-19-41)34-10-11-36(47-34)39(29-16-22-43-23-17-29)35-9-8-32(37)46-35;1-3-2/h4-20,22,42-44,47H,3,21,23-24,40-41H2,1-2H3;3H,1H2,2H3/b18-12-,19-13-,26-4+,27-5+,31-30+,37-32+,38-34-,39-36-
• InChIKey: RRRRKPPVUXWUBQ-IUQGGQFVSA-N
• XLogP: 5.08
• TPSA: 128.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene (CID 143089308) is (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene.

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

The canonical SMILES for (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene is C=C1NC/C(C2=CCNC=C2)=C2/C=CC(=N2)C(C(/C=C\N)=C/C)=c2/cc/c([nH]2)=C(\C2=CCNC=C2)C2=N/C(=C1/C(/C=C\N)=C/C)C=C2.C=CC.

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

The InChIKey is RRRRKPPVUXWUBQ-IUQGGQFVSA-N. The full InChI is InChI=1S/C39H40N8.C3H6/c1-4-26(12-18-40)37-25(3)44-24-30(28-14-20-42-21-15-28)31-6-7-33(45-31)38(27(5-2)13-19-41)34-10-11-36(47-34)39(29-16-22-43-23-17-29)35-9-8-32(37)46-35;1-3-2/h4-20,22,42-44,47H,3,21,23-24,40-41H2,1-2H3;3H,1H2,2H3/b18-12-,19-13-,26-4+,27-5+,31-30+,37-32+,38-34-,39-36-;.

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

(1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene has a molecular weight of 662.89 g/mol, XLogP of 5.08, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-3-[(2Z,6Z,11Z,16Z)-2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-7,16-bis(1,2-dihydropyridin-4-yl)-13-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-12-yl]penta-1,3-dien-1-amine;prop-1-ene is sourced from PubChem (CID 143089308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).