23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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

C51H40S — CID 130212096

About 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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

23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 130212096) has the molecular formula C51H40S and a molecular weight of 684.95 g/mol. Its IUPAC name is 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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: 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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: 130212096
• Molecular Formula: C51H40S
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.29
• IUPAC Name: 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccc5sc6ccccc6c5c4c2C3(C)C)c2ccccc12)/C(C)=C/C=C\C
• InChI: InChI=1S/C51H40S/c1-7-8-15-31(2)32(3)22-23-33(4)46-36-16-9-11-18-38(36)47(39-19-12-10-17-37(39)46)35-25-28-43-42(30-35)40-27-24-34-26-29-45-49(48(34)50(40)51(43,5)6)41-20-13-14-21-44(41)52-45/h7-30H,3-4H2,1-2,5-6H3/b8-7-,23-22-,31-15+
• InChIKey: OCWSYPRZWPPNBA-GGUNBVOESA-N
• XLogP: 15.14
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 130212096) is 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccc5sc6ccccc6c5c4c2C3(C)C)c2ccccc12)/C(C)=C/C=C\C.

What is the InChIKey of 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 OCWSYPRZWPPNBA-GGUNBVOESA-N. The full InChI is InChI=1S/C51H40S/c1-7-8-15-31(2)32(3)22-23-33(4)46-36-16-9-11-18-38(36)47(39-19-12-10-17-37(39)46)35-25-28-43-42(30-35)40-27-24-34-26-29-45-49(48(34)50(40)51(43,5)6)41-20-13-14-21-44(41)52-45/h7-30H,3-4H2,1-2,5-6H3/b8-7-,23-22-,31-15+.

What are the key properties of 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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?

23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 684.95 g/mol, XLogP of 15.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[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 130212096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).