19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

C46H30S2 — CID 130212911

About 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (PubChem CID 130212911) has the molecular formula C46H30S2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
• PubChem CID: 130212911
• Molecular Formula: C46H30S2
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.18
• IUPAC Name: 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
• SMILES: C=C/C=C\C(C=C)=C\C(=C)c1c2ccccc2c(-c2ccc3sc4c(ccc5ccc6sc7ccccc7c6c54)c3c2)c2ccccc12
• InChI: InChI=1S/C46H30S2/c1-4-6-13-29(5-2)26-28(3)42-32-14-7-9-16-34(32)43(35-17-10-8-15-33(35)42)31-22-24-40-38(27-31)36-23-20-30-21-25-41-45(44(30)46(36)48-40)37-18-11-12-19-39(37)47-41/h4-27H,1-3H2/b13-6-,29-26+
• InChIKey: RWACRFXCIGCQEI-QPQJCJSVSA-N
• XLogP: 14.42
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The IUPAC name of 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (CID 130212911) is 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The canonical SMILES for 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is C=C/C=C\C(C=C)=C\C(=C)c1c2ccccc2c(-c2ccc3sc4c(ccc5ccc6sc7ccccc7c6c54)c3c2)c2ccccc12.

What is the InChIKey of 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The InChIKey is RWACRFXCIGCQEI-QPQJCJSVSA-N. The full InChI is InChI=1S/C46H30S2/c1-4-6-13-29(5-2)26-28(3)42-32-14-7-9-16-34(32)43(35-17-10-8-15-33(35)42)31-22-24-40-38(27-31)36-23-20-30-21-25-41-45(44(30)46(36)48-40)37-18-11-12-19-39(37)47-41/h4-27H,1-3H2/b13-6-,29-26+.

What are the key properties of 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene has a molecular weight of 646.88 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 130212911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).