7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene

C102H74S2 — CID 130226074

About 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene

7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene (PubChem CID 130226074) has the molecular formula C102H74S2 and a molecular weight of 1363.85 g/mol. Its IUPAC name is 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene
• PubChem CID: 130226074
• Molecular Formula: C102H74S2
• Molecular Weight: 1363.85 g/mol
• Exact Mass: 1362.52
• IUPAC Name: 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene
• SMILES: C=C(/C=C\C(=C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccc5sc6c(-c7ccc(C8=CC=C(c9c%10ccccc%10c(-c%10ccc%11c(c%10)-c%10ccc%12cc%13c(cc%12c%10C%11(C)C)sc%10ccccc%10%13)c%10ccccc9%10)CC8)cc7)cccc6c5c4c2C3(C)C)c2ccccc12)/C(C)=C/C=C\C
• InChI: InChI=1S/C102H74S2/c1-9-10-22-59(2)60(3)35-36-61(4)92-72-24-11-13-26-74(72)94(75-27-14-12-25-73(75)92)69-48-53-88-85(57-69)81-50-45-66-49-54-90-97(96(66)99(81)102(88,7)8)82-33-21-32-70(100(82)104-90)64-41-37-62(38-42-64)63-39-43-65(44-40-63)93-76-28-15-17-30-78(76)95(79-31-18-16-29-77(79)93)68-47-52-87-84(56-68)80-51-46-67-55-86-71-23-19-20-34-89(71)103-91(86)58-83(67)98(80)101(87,5)6/h9-39,41-43,45-58H,3-4,40,44H2,1-2,5-8H3/b10-9-,36-35-,59-22+
• InChIKey: WHZMDXGBLLJHAH-SUFXWMAESA-N
• XLogP: 29.86
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.85
LogP ≤ 5	29.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene?

The IUPAC name of 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene (CID 130226074) is 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene?

The canonical SMILES for 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene is C=C(/C=C\C(=C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccc5sc6c(-c7ccc(C8=CC=C(c9c%10ccccc%10c(-c%10ccc%11c(c%10)-c%10ccc%12cc%13c(cc%12c%10C%11(C)C)sc%10ccccc%10%13)c%10ccccc9%10)CC8)cc7)cccc6c5c4c2C3(C)C)c2ccccc12)/C(C)=C/C=C\C.

What is the InChIKey of 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene?

The InChIKey is WHZMDXGBLLJHAH-SUFXWMAESA-N. The full InChI is InChI=1S/C102H74S2/c1-9-10-22-59(2)60(3)35-36-61(4)92-72-24-11-13-26-74(72)94(75-27-14-12-25-73(75)92)69-48-53-88-85(57-69)81-50-45-66-49-54-90-97(96(66)99(81)102(88,7)8)82-33-21-32-70(100(82)104-90)64-41-37-62(38-42-64)63-39-43-65(44-40-63)93-76-28-15-17-30-78(76)95(79-31-18-16-29-77(79)93)68-47-52-87-84(56-68)80-51-46-67-55-86-71-23-19-20-34-89(71)103-91(86)58-83(67)98(80)101(87,5)6/h9-39,41-43,45-58H,3-4,40,44H2,1-2,5-8H3/b10-9-,36-35-,59-22+.

What are the key properties of 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene?

7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene has a molecular weight of 1363.85 g/mol, XLogP of 29.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-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(8),4,6,11,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 130226074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).