18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

C208H136O5S2 — CID 161275061

About 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (PubChem CID 161275061) has the molecular formula C208H136O5S2 and a molecular weight of 2779.50 g/mol. Its IUPAC name is 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

Molecular Properties

• Compound Name: 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
• PubChem CID: 161275061
• Molecular Formula: C208H136O5S2
• Molecular Weight: 2779.50 g/mol
• Exact Mass: 2776.98
• IUPAC Name: 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
• SMILES: CC(C)(C)c1ccc2c3ccc(-c4ccc5oc6c(ccc7c8ccccc8c8ccccc8c76)c5c4)cc3c3ccc(C(C)(C)C)cc3c2c1.Cc1cccc(-c2ccc3c(oc4c3ccc3c5ccccc5c5ccccc5c34)c2-c2cccc(C)c2)c1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4oc5c(ccc6c7ccccc7c7ccccc7c65)c4c3)c2)cc1.c1ccc2c(c1)sc1c(-c3ccc4c(c3)oc3c4ccc4c5ccccc5c5ccccc5c43)cccc12.c1ccc2c(c1)sc1c(-c3ccc4oc5c(ccc6c7ccccc7c7ccccc7c65)c4c3)cccc12
• InChI: InChI=1S/C50H40O.C48H30O.C38H26O.2C36H20OS/c1-49(2,3)31-17-20-37-36-19-15-29(25-42(36)38-21-18-32(50(4,5)6)28-44(38)43(37)27-31)30-16-24-46-45(26-30)41-23-22-40-35-13-8-7-11-33(35)34-12-9-10-14-39(34)47(40)48(41)51-46;1-3-13-31(14-4-1)33-17-11-19-35(27-33)37-29-44(36-20-12-18-34(28-36)32-15-5-2-6-16-32)47-45(30-37)43-26-25-42-40-23-8-7-21-38(40)39-22-9-10-24-41(39)46(42)48(43)49-47;1-23-9-7-11-25(21-23)27-17-19-33-34-20-18-32-30-15-4-3-13-28(30)29-14-5-6-16-31(29)36(32)38(34)39-37(33)35(27)26-12-8-10-24(2)22-26;1-2-10-25-23(8-1)24-9-3-4-12-27(24)34-28(25)17-18-29-31-20-21(16-19-32(31)37-35(29)34)22-13-7-14-30-26-11-5-6-15-33(26)38-36(22)30;1-2-10-25-23(8-1)24-9-3-4-12-28(24)34-29(25)18-19-30-26-17-16-21(20-32(26)37-35(30)34)22-13-7-14-31-27-11-5-6-15-33(27)38-36(22)31/h7-28H,1-6H3;1-30H;3-22H,1-2H3;2*1-20H
• InChIKey: VEIFWYOURQRDMX-UHFFFAOYSA-N
• XLogP: 61.64
• TPSA: 65.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2779.50
LogP ≤ 5	61.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

The IUPAC name of 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (CID 161275061) is 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

What is the SMILES notation for 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

The canonical SMILES for 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is CC(C)(C)c1ccc2c3ccc(-c4ccc5oc6c(ccc7c8ccccc8c8ccccc8c76)c5c4)cc3c3ccc(C(C)(C)C)cc3c2c1.Cc1cccc(-c2ccc3c(oc4c3ccc3c5ccccc5c5ccccc5c34)c2-c2cccc(C)c2)c1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4oc5c(ccc6c7ccccc7c7ccccc7c65)c4c3)c2)cc1.c1ccc2c(c1)sc1c(-c3ccc4c(c3)oc3c4ccc4c5ccccc5c5ccccc5c43)cccc12.c1ccc2c(c1)sc1c(-c3ccc4oc5c(ccc6c7ccccc7c7ccccc7c65)c4c3)cccc12.

What is the InChIKey of 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

The InChIKey is VEIFWYOURQRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40O.C48H30O.C38H26O.2C36H20OS/c1-49(2,3)31-17-20-37-36-19-15-29(25-42(36)38-21-18-32(50(4,5)6)28-44(38)43(37)27-31)30-16-24-46-45(26-30)41-23-22-40-35-13-8-7-11-33(35)34-12-9-10-14-39(34)47(40)48(41)51-46;1-3-13-31(14-4-1)33-17-11-19-35(27-33)37-29-44(36-20-12-18-34(28-36)32-15-5-2-6-16-32)47-45(30-37)43-26-25-42-40-23-8-7-21-38(40)39-22-9-10-24-41(39)46(42)48(43)49-47;1-23-9-7-11-25(21-23)27-17-19-33-34-20-18-32-30-15-4-3-13-28(30)29-14-5-6-16-31(29)36(32)38(34)39-37(33)35(27)26-12-8-10-24(2)22-26;1-2-10-25-23(8-1)24-9-3-4-12-27(24)34-28(25)17-18-29-31-20-21(16-19-32(31)37-35(29)34)22-13-7-14-30-26-11-5-6-15-33(26)38-36(22)30;1-2-10-25-23(8-1)24-9-3-4-12-28(24)34-29(25)18-19-30-26-17-16-21(20-32(26)37-35(30)34)22-13-7-14-31-27-11-5-6-15-33(27)38-36(22)31/h7-28H,1-6H3;1-30H;3-22H,1-2H3;2*1-20H.

What are the key properties of 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?

18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene has a molecular weight of 2779.50 g/mol, XLogP of 61.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19-bis(3-methylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;18,20-bis(3-phenylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;19-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;20-(7,10-ditert-butyltriphenylen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is sourced from PubChem (CID 161275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).