18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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

C51H38S — CID 130212085

About 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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 130212085) has the molecular formula C51H38S and a molecular weight of 682.93 g/mol. Its IUPAC name is 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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: 130212085
• Molecular Formula: C51H38S
• Molecular Weight: 682.93 g/mol
• Exact Mass: 682.27
• IUPAC Name: 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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)c1ccc(-c2ccccccc(-c3ccc4c(c3)-c3cc5cc6sc7ccccc7c6cc5cc3C4(C)C)c3ccccc23)cc1
• InChI: InChI=1S/C51H38S/c1-5-6-15-33(2)34-22-24-35(25-23-34)39-16-9-7-8-10-17-40(42-19-12-11-18-41(39)42)36-26-27-47-44(28-36)45-29-38-32-50-46(43-20-13-14-21-49(43)52-50)30-37(38)31-48(45)51(47,3)4/h5-32H,1-2H2,3-4H3/b8-7-,9-7-,10-8-,15-6-,16-9+,17-10+,39-16+,40-17+,41-39+,42-40+
• InChIKey: YIQASTFEWOCSBB-HKEXPIJKSA-N
• XLogP: 14.88
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.93
LogP ≤ 5	14.88
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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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 130212085) is 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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)c1ccc(-c2ccccccc(-c3ccc4c(c3)-c3cc5cc6sc7ccccc7c6cc5cc3C4(C)C)c3ccccc23)cc1.

What is the InChIKey of 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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 YIQASTFEWOCSBB-HKEXPIJKSA-N. The full InChI is InChI=1S/C51H38S/c1-5-6-15-33(2)34-22-24-35(25-23-34)39-16-9-7-8-10-17-40(42-19-12-11-18-41(39)42)36-26-27-47-44(28-36)45-29-38-32-50-46(43-20-13-14-21-49(43)52-50)30-37(38)31-48(45)51(47,3)4/h5-32H,1-2H2,3-4H3/b8-7-,9-7-,10-8-,15-6-,16-9+,17-10+,39-16+,40-17+,41-39+,42-40+.

What are the key properties of 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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 682.93 g/mol, XLogP of 14.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-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 130212085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).