17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene

C49H49N3 — CID 145385316

About 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene

17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene (PubChem CID 145385316) has the molecular formula C49H49N3 and a molecular weight of 679.95 g/mol. Its IUPAC name is 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene.

Molecular Properties

• Compound Name: 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene
• PubChem CID: 145385316
• Molecular Formula: C49H49N3
• Molecular Weight: 679.95 g/mol
• Exact Mass: 679.39
• IUPAC Name: 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene
• SMILES: C=C/C=C\C(=C)c1c2nc(c(/C(C)=C/C=C\C)c(C)ccc(C)c(C(/C=C\C=C/C)=C/C=C)c3nc(c(/C(C=C)=C/C=C)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C49H49N3/c1-11-17-20-25-39(22-15-5)47-37(10)27-26-36(9)46(34(7)23-18-12-2)40-28-30-42(50-40)48(35(8)24-19-13-3)43-31-33-45(52-43)49(38(16-6)21-14-4)44-32-29-41(47)51-44/h11-33,52H,3-6,8H2,1-2,7,9-10H3/b17-11-,18-12-,24-19-,25-20-,27-26+,34-23+,36-26-,37-27+,38-21+,39-22+,46-36-,46-40+,47-37-,47-41+,48-42+,48-43+,49-44-,49-45+
• InChIKey: BXTZGKACWKJUPT-VIOYMQPFSA-N
• XLogP: 13.55
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.95
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene?

The IUPAC name of 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene (CID 145385316) is 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene.

What is the SMILES notation for 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene?

The canonical SMILES for 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene is C=C/C=C\C(=C)c1c2nc(c(/C(C)=C/C=C\C)c(C)ccc(C)c(C(/C=C\C=C/C)=C/C=C)c3nc(c(/C(C=C)=C/C=C)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene?

The InChIKey is BXTZGKACWKJUPT-VIOYMQPFSA-N. The full InChI is InChI=1S/C49H49N3/c1-11-17-20-25-39(22-15-5)47-37(10)27-26-36(9)46(34(7)23-18-12-2)40-28-30-42(50-40)48(35(8)24-19-13-3)43-31-33-45(52-43)49(38(16-6)21-14-4)44-32-29-41(47)51-44/h11-33,52H,3-6,8H2,1-2,7,9-10H3/b17-11-,18-12-,24-19-,25-20-,27-26+,34-23+,36-26-,37-27+,38-21+,39-22+,46-36-,46-40+,47-37-,47-41+,48-42+,48-43+,49-44-,49-45+.

What are the key properties of 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene?

17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene has a molecular weight of 679.95 g/mol, XLogP of 13.55, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 145385316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).