9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene

C92H52O2 — CID 134420454

About 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene

9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene (PubChem CID 134420454) has the molecular formula C92H52O2 and a molecular weight of 1189.43 g/mol. Its IUPAC name is 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene
• PubChem CID: 134420454
• Molecular Formula: C92H52O2
• Molecular Weight: 1189.43 g/mol
• Exact Mass: 1188.40
• IUPAC Name: 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene
• SMILES: c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5c(-c6ccc7cc(-c8c9ccccc9c(-c9ccc%10c(c9)oc9c%11ccccc%11c%11ccccc%11c%109)c9ccccc89)ccc7c6)cccc5c43)c3ccccc13)c1ccccc12
• InChI: InChI=1S/C92H52O2/c1-2-21-60-55(20-1)50-81(65-25-4-3-22-62(60)65)88-73-33-14-12-31-71(73)86(72-32-13-15-34-74(72)88)59-45-47-79-83(52-59)94-92-77-37-18-16-35-75(77)87-61(38-19-39-80(87)90(79)92)56-42-40-54-49-57(43-41-53(54)48-56)84-67-27-8-10-29-69(67)85(70-30-11-9-28-68(70)84)58-44-46-78-82(51-58)93-91-76-36-17-6-24-64(76)63-23-5-7-26-66(63)89(78)91/h1-52H
• InChIKey: PTRQWFWFQBBKGN-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.43
LogP ≤ 5	26.51
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 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?

The IUPAC name of 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene (CID 134420454) is 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene.

What is the SMILES notation for 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?

The canonical SMILES for 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene is c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5c(-c6ccc7cc(-c8c9ccccc9c(-c9ccc%10c(c9)oc9c%11ccccc%11c%11ccccc%11c%109)c9ccccc89)ccc7c6)cccc5c43)c3ccccc13)c1ccccc12.

What is the InChIKey of 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?

The InChIKey is PTRQWFWFQBBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H52O2/c1-2-21-60-55(20-1)50-81(65-25-4-3-22-62(60)65)88-73-33-14-12-31-71(73)86(72-32-13-15-34-74(72)88)59-45-47-79-83(52-59)94-92-77-37-18-16-35-75(77)87-61(38-19-39-80(87)90(79)92)56-42-40-54-49-57(43-41-53(54)48-56)84-67-27-8-10-29-69(67)85(70-30-11-9-28-68(70)84)58-44-46-78-82(51-58)93-91-76-36-17-6-24-64(76)63-23-5-7-26-66(63)89(78)91/h1-52H.

What are the key properties of 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?

9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene has a molecular weight of 1189.43 g/mol, XLogP of 26.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]naphthalen-2-yl]-18-(10-phenanthren-9-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 134420454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).