20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

C51H38S — CID 130212078

About 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 130212078) has the molecular formula C51H38S and a molecular weight of 682.93 g/mol. Its IUPAC name is 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
• PubChem CID: 130212078
• Molecular Formula: C51H38S
• Molecular Weight: 682.93 g/mol
• Exact Mass: 682.27
• IUPAC Name: 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
• SMILES: C=C/C=C\C(=C)c1ccc(-c2ccccccc(-c3ccc4c(c3)-c3c(c5c6ccccc6sc5c5ccccc35)C4(C)C)c3ccccc23)cc1
• InChI: InChI=1S/C51H38S/c1-5-6-17-33(2)34-26-28-35(29-27-34)37-18-9-7-8-10-19-38(40-21-12-11-20-39(37)40)36-30-31-45-44(32-36)47-41-22-13-14-23-42(41)50-48(49(47)51(45,3)4)43-24-15-16-25-46(43)52-50/h5-32H,1-2H2,3-4H3/b8-7-,9-7-,10-8-,17-6-,18-9+,19-10+,37-18+,38-19+,39-37+,40-38+
• InChIKey: IFGUEPVONLJLNR-AYEFPQEFSA-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 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

The IUPAC name of 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (CID 130212078) is 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

What is the SMILES notation for 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

The canonical SMILES for 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is C=C/C=C\C(=C)c1ccc(-c2ccccccc(-c3ccc4c(c3)-c3c(c5c6ccccc6sc5c5ccccc35)C4(C)C)c3ccccc23)cc1.

What is the InChIKey of 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

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

What are the key properties of 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-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 20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 130212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).