18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene

C55H44S — CID 130212214

About 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene

18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene (PubChem CID 130212214) has the molecular formula C55H44S and a molecular weight of 737.02 g/mol. Its IUPAC name is 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
• PubChem CID: 130212214
• Molecular Formula: C55H44S
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.32
• IUPAC Name: 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
• SMILES: C=C(/C=C\C(=C)c1ccccccc(-c2cccc3ccccc23)c(=C/C)/c1=C\C)c1ccc2c(c1)-c1cc3cc4sc5ccccc5c4cc3cc1C2(C)C
• InChI: InChI=1S/C55H44S/c1-7-41-42(8-2)45(46-24-17-19-37-18-13-14-21-44(37)46)22-12-10-9-11-20-43(41)36(4)27-26-35(3)38-28-29-51-48(30-38)49-31-40-34-54-50(47-23-15-16-25-53(47)56-54)32-39(40)33-52(49)55(51,5)6/h7-34H,3-4H2,1-2,5-6H3/b11-9-,12-10+,27-26-,41-7+,42-8+,43-20-,45-22+
• InChIKey: IZPPFHACUKLARN-UEQDAWGZSA-N
• XLogP: 14.34
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.02
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

The IUPAC name of 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene (CID 130212214) is 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene.

What is the SMILES notation for 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

The canonical SMILES for 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene is C=C(/C=C\C(=C)c1ccccccc(-c2cccc3ccccc23)c(=C/C)/c1=C\C)c1ccc2c(c1)-c1cc3cc4sc5ccccc5c4cc3cc1C2(C)C.

What is the InChIKey of 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

The InChIKey is IZPPFHACUKLARN-UEQDAWGZSA-N. The full InChI is InChI=1S/C55H44S/c1-7-41-42(8-2)45(46-24-17-19-37-18-13-14-21-44(37)46)22-12-10-9-11-20-43(41)36(4)27-26-35(3)38-28-29-51-48(30-38)49-31-40-34-54-50(47-23-15-16-25-53(47)56-54)32-39(40)33-52(49)55(51,5)6/h7-34H,3-4H2,1-2,5-6H3/b11-9-,12-10+,27-26-,41-7+,42-8+,43-20-,45-22+.

What are the key properties of 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene has a molecular weight of 737.02 g/mol, XLogP of 14.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130212214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).