3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene

C74H44O2 — CID 163861356

About 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene

3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene (PubChem CID 163861356) has the molecular formula C74H44O2 and a molecular weight of 965.16 g/mol. Its IUPAC name is 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene.

Molecular Properties

• Compound Name: 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene
• PubChem CID: 163861356
• Molecular Formula: C74H44O2
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.33
• IUPAC Name: 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene
• SMILES: COc1ccc(-c2c3c4cccc5cccc(c3c(-c3ccc(OC)cc3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2c(-c3ccccc3)cc(-c3ccccc3)c(-c3ccccc3)c2-9)c54)cc1
• InChI: InChI=1S/C74H44O2/c1-75-47-28-24-45(25-29-47)63-71-53-22-12-20-43-21-13-23-54(61(43)53)72(71)64(46-26-30-48(76-2)31-27-46)74-58-39-35-52-50-33-37-56-67-55(36-32-49(65(50)67)51-34-38-57(73(63)74)68(58)66(51)52)69-60(42-16-8-4-9-17-42)40-59(41-14-6-3-7-15-41)62(70(56)69)44-18-10-5-11-19-44/h3-40H,1-2H3
• InChIKey: PCUSYEHKKRSHNE-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	20.38
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene?

The IUPAC name of 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene (CID 163861356) is 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene.

What is the SMILES notation for 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene?

The canonical SMILES for 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene is COc1ccc(-c2c3c4cccc5cccc(c3c(-c3ccc(OC)cc3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2c(-c3ccccc3)cc(-c3ccccc3)c(-c3ccccc3)c2-9)c54)cc1.

What is the InChIKey of 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene?

The InChIKey is PCUSYEHKKRSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44O2/c1-75-47-28-24-45(25-29-47)63-71-53-22-12-20-43-21-13-23-54(61(43)53)72(71)64(46-26-30-48(76-2)31-27-46)74-58-39-35-52-50-33-37-56-67-55(36-32-49(65(50)67)51-34-38-57(73(63)74)68(58)66(51)52)69-60(42-16-8-4-9-17-42)40-59(41-14-6-3-7-15-41)62(70(56)69)44-18-10-5-11-19-44/h3-40H,1-2H3.

What are the key properties of 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene?

3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene has a molecular weight of 965.16 g/mol, XLogP of 20.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene is sourced from PubChem (CID 163861356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).