5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene

C226H138S8 — CID 159358837

About 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene

5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene (PubChem CID 159358837) has the molecular formula C226H138S8 and a molecular weight of 3110.13 g/mol. Its IUPAC name is 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene.

Molecular Properties

• Compound Name: 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
• PubChem CID: 159358837
• Molecular Formula: C226H138S8
• Molecular Weight: 3110.13 g/mol
• Exact Mass: 3106.86
• IUPAC Name: 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)Sc4cccc6c4c-5cc4sc5cc(-c7c8ccccc8c(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc78)ccc5c46)c4ccccc34)cc21.c1ccc(-c2cc3ccccc3cc2-c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(-c5cc6ccccc6cc5-c5ccccc5)ccc3c24)cc1.c1ccc(-c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(-c5ccc6ccccc6c5)ccc3c24)cc1.c1ccc(-c2ccc3ccccc3c2-c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(-c5c(-c6ccccc6)ccc6ccccc56)ccc3c24)cc1
• InChI: InChI=1S/C80H52S2.2C54H32S2.C38H22S2/c1-79(2)65-29-15-13-18-49(65)51-36-32-45(40-67(51)79)73-54-20-5-9-24-58(54)75(59-25-10-6-21-55(59)73)47-34-38-53-64-44-72-77(63-28-17-31-69(78(63)64)81-70(53)42-47)62-39-35-48(43-71(62)82-72)76-60-26-11-7-22-56(60)74(57-23-8-12-27-61(57)76)46-33-37-52-50-19-14-16-30-66(50)80(3,4)68(52)41-46;1-3-12-33(13-4-1)41-26-22-35-16-7-9-18-39(35)51(41)37-24-28-43-46-32-50-53(45-20-11-21-47(54(45)46)55-48(43)30-37)44-29-25-38(31-49(44)56-50)52-40-19-10-8-17-36(40)23-27-42(52)34-14-5-2-6-15-34;1-3-12-33(13-4-1)44-26-35-16-7-9-18-37(35)28-46(44)39-22-24-41-48-32-52-53(43-20-11-21-49(54(43)48)55-50(41)30-39)42-25-23-40(31-51(42)56-52)47-29-38-19-10-8-17-36(38)27-45(47)34-14-5-2-6-15-34;1-2-7-23(8-3-1)27-15-17-29-32-22-36-37(31-11-6-12-33(38(31)32)39-34(29)20-27)30-18-16-28(21-35(30)40-36)26-14-13-24-9-4-5-10-25(24)19-26/h5-44H,1-4H3;2*1-32H;1-22H
• InChIKey: LIGRASVOTCJIEN-UHFFFAOYSA-N
• XLogP: 67.69
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3110.13
LogP ≤ 5	67.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?

The IUPAC name of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene (CID 159358837) is 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene.

What is the SMILES notation for 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?

The canonical SMILES for 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)Sc4cccc6c4c-5cc4sc5cc(-c7c8ccccc8c(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc78)ccc5c46)c4ccccc34)cc21.c1ccc(-c2cc3ccccc3cc2-c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(-c5cc6ccccc6cc5-c5ccccc5)ccc3c24)cc1.c1ccc(-c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(-c5ccc6ccccc6c5)ccc3c24)cc1.c1ccc(-c2ccc3ccccc3c2-c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(-c5c(-c6ccccc6)ccc6ccccc56)ccc3c24)cc1.

What is the InChIKey of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?

The InChIKey is LIGRASVOTCJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52S2.2C54H32S2.C38H22S2/c1-79(2)65-29-15-13-18-49(65)51-36-32-45(40-67(51)79)73-54-20-5-9-24-58(54)75(59-25-10-6-21-55(59)73)47-34-38-53-64-44-72-77(63-28-17-31-69(78(63)64)81-70(53)42-47)62-39-35-48(43-71(62)82-72)76-60-26-11-7-22-56(60)74(57-23-8-12-27-61(57)76)46-33-37-52-50-19-14-16-30-66(50)80(3,4)68(52)41-46;1-3-12-33(13-4-1)41-26-22-35-16-7-9-18-39(35)51(41)37-24-28-43-46-32-50-53(45-20-11-21-47(54(45)46)55-48(43)30-37)44-29-25-38(31-49(44)56-50)52-40-19-10-8-17-36(40)23-27-42(52)34-14-5-2-6-15-34;1-3-12-33(13-4-1)44-26-35-16-7-9-18-37(35)28-46(44)39-22-24-41-48-32-52-53(43-20-11-21-49(54(43)48)55-50(41)30-39)42-25-23-40(31-51(42)56-52)47-29-38-19-10-8-17-36(38)27-45(47)34-14-5-2-6-15-34;1-2-7-23(8-3-1)27-15-17-29-32-22-36-37(31-11-6-12-33(38(31)32)39-34(29)20-27)30-18-16-28(21-35(30)40-36)26-14-13-24-9-4-5-10-25(24)19-26/h5-44H,1-4H3;2*1-32H;1-22H.

What are the key properties of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?

5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene has a molecular weight of 3110.13 g/mol, XLogP of 67.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene is sourced from PubChem (CID 159358837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).