12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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

C102H66S2 — CID 130226413

About 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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

12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 130226413) has the molecular formula C102H66S2 and a molecular weight of 1355.78 g/mol. Its IUPAC name is 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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: 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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: 130226413
• Molecular Formula: C102H66S2
• Molecular Weight: 1355.78 g/mol
• Exact Mass: 1354.46
• IUPAC Name: 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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: CC1(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6cc7sc8ccccc8c7c7c8c(ccc67)C(C)(C)c6cc(-c7c9ccccc9c(-c9ccc(-c%10ccccc%10)cc9)c9ccccc79)ccc6-8)cc5)cc4)c4ccccc34)ccc2-c2c1ccc1ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C102H66S2/c1-101(2)84-54-49-66-46-50-79-69-22-16-18-32-88(69)104-100(79)95(66)96(84)80-51-47-67(56-86(80)101)93-74-27-12-10-25-72(74)92(73-26-11-13-28-75(73)93)65-44-38-62(39-45-65)61-34-40-63(41-35-61)83-58-90-98(82-31-17-19-33-89(82)103-90)99-78(83)53-55-85-97(99)81-52-48-68(57-87(81)102(85,3)4)94-76-29-14-8-23-70(76)91(71-24-9-15-30-77(71)94)64-42-36-60(37-43-64)59-20-6-5-7-21-59/h5-58H,1-4H3
• InChIKey: LVXGYMHYRXCTNI-UHFFFAOYSA-N
• XLogP: 29.62
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1355.78
LogP ≤ 5	29.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 130226413) is 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 CC1(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6cc7sc8ccccc8c7c7c8c(ccc67)C(C)(C)c6cc(-c7c9ccccc9c(-c9ccc(-c%10ccccc%10)cc9)c9ccccc79)ccc6-8)cc5)cc4)c4ccccc34)ccc2-c2c1ccc1ccc3c4ccccc4sc3c21.

What is the InChIKey of 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 LVXGYMHYRXCTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66S2/c1-101(2)84-54-49-66-46-50-79-69-22-16-18-32-88(69)104-100(79)95(66)96(84)80-51-47-67(56-86(80)101)93-74-27-12-10-25-72(74)92(73-26-11-13-28-75(73)93)65-44-38-62(39-45-65)61-34-40-63(41-35-61)83-58-90-98(82-31-17-19-33-89(82)103-90)99-78(83)53-55-85-97(99)81-52-48-68(57-87(81)102(85,3)4)94-76-29-14-8-23-70(76)91(71-24-9-15-30-77(71)94)64-42-36-60(37-43-64)59-20-6-5-7-21-59/h5-58H,1-4H3.

What are the key properties of 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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?

12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 1355.78 g/mol, XLogP of 29.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-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 130226413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).