20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene

C55H38S — CID 130212120

About 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene

20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene (PubChem CID 130212120) has the molecular formula C55H38S and a molecular weight of 730.98 g/mol. Its IUPAC name is 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
• PubChem CID: 130212120
• Molecular Formula: C55H38S
• Molecular Weight: 730.98 g/mol
• Exact Mass: 730.27
• IUPAC Name: 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
• SMILES: C=Cc1c(-c2ccccc2)ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3ccc5ccc6sc7ccccc7c6c5c3-4)c3ccccc23)c1C=C
• InChI: InChI=1S/C55H38S/c1-5-36-37(6-2)43(29-28-38(36)33-16-8-7-9-17-33)52-41-20-12-10-18-39(41)50(40-19-11-13-21-42(40)52)35-24-27-44-47(32-35)55(3,4)46-30-25-34-26-31-49-54(51(34)53(44)46)45-22-14-15-23-48(45)56-49/h5-32H,1-2H2,3-4H3
• InChIKey: FAQINJSOTQUXAB-UHFFFAOYSA-N
• XLogP: 16.11
• 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	730.98
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene?

The IUPAC name of 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene (CID 130212120) is 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene.

What is the SMILES notation for 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene?

The canonical SMILES for 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene is C=Cc1c(-c2ccccc2)ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3ccc5ccc6sc7ccccc7c6c5c3-4)c3ccccc23)c1C=C.

What is the InChIKey of 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene?

The InChIKey is FAQINJSOTQUXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38S/c1-5-36-37(6-2)43(29-28-38(36)33-16-8-7-9-17-33)52-41-20-12-10-18-39(41)50(40-19-11-13-21-42(40)52)35-24-27-44-47(32-35)55(3,4)46-30-25-34-26-31-49-54(51(34)53(44)46)45-22-14-15-23-48(45)56-49/h5-32H,1-2H2,3-4H3.

What are the key properties of 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene?

20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene has a molecular weight of 730.98 g/mol, XLogP of 16.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene is sourced from PubChem (CID 130212120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).