20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene

C55H44S — CID 161255271

About 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene

20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene (PubChem CID 161255271) has the molecular formula C55H44S and a molecular weight of 737.02 g/mol. Its IUPAC name is 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
• PubChem CID: 161255271
• Molecular Formula: C55H44S
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.32
• IUPAC Name: 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
• SMILES: C=C(/C=C\C(=C)c1ccccccc(C2=C/C=C\C/C=C\C=C/C2)c2ccccc12)c1ccc2c(c1)-c1cc3c(ccc4sc5ccccc5c43)cc1C2(C)C
• InChI: InChI=1S/C55H44S/c1-37(28-29-38(2)42-22-14-10-11-15-23-43(45-25-17-16-24-44(42)45)39-20-12-8-6-5-7-9-13-21-39)40-30-32-50-48(34-40)49-36-47-41(35-51(49)55(50,3)4)31-33-53-54(47)46-26-18-19-27-52(46)56-53/h5-6,8-19,21-36H,1-2,7,20H2,3-4H3/b6-5-,11-10-,12-8-,13-9-,14-10-,15-11-,22-14+,23-15+,29-28-,39-21?,42-22+,43-23+,44-42+,45-43+
• InChIKey: REXCVKQTUTYZJT-GTMDCEAASA-N
• XLogP: 15.92
• 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	15.92
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 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?

The IUPAC name of 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene (CID 161255271) is 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene.

What is the SMILES notation for 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?

The canonical SMILES for 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene is C=C(/C=C\C(=C)c1ccccccc(C2=C/C=C\C/C=C\C=C/C2)c2ccccc12)c1ccc2c(c1)-c1cc3c(ccc4sc5ccccc5c43)cc1C2(C)C.

What is the InChIKey of 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?

The InChIKey is REXCVKQTUTYZJT-GTMDCEAASA-N. The full InChI is InChI=1S/C55H44S/c1-37(28-29-38(2)42-22-14-10-11-15-23-43(45-25-17-16-24-44(42)45)39-20-12-8-6-5-7-9-13-21-39)40-30-32-50-48(34-40)49-36-47-41(35-51(49)55(50,3)4)31-33-53-54(47)46-26-18-19-27-52(46)56-53/h5-6,8-19,21-36H,1-2,7,20H2,3-4H3/b6-5-,11-10-,12-8-,13-9-,14-10-,15-11-,22-14+,23-15+,29-28-,39-21?,42-22+,43-23+,44-42+,45-43+.

What are the key properties of 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?

20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene has a molecular weight of 737.02 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(3Z)-5-[12-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trien-2-yl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 161255271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).