2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole

C147H87N5O2S — CID 135219116

About 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole

2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole (PubChem CID 135219116) has the molecular formula C147H87N5O2S and a molecular weight of 1987.41 g/mol. Its IUPAC name is 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole
• PubChem CID: 135219116
• Molecular Formula: C147H87N5O2S
• Molecular Weight: 1987.41 g/mol
• Exact Mass: 1985.66
• IUPAC Name: 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole
• SMILES: CCc1nc2cc(-c3ccc4c5ccccc5c5c6cc(-c7c8ccccc8c(-c8ccc(-c9nc%10ccc(-c%11ccc%12c%13ccccc%13c%13c%14cc(-c%15c%16ccccc%16c(-c%16cccc(-c%17ccccc%17)n%16)c%16ccccc%15%16)ccc%14sc%13c%12c%11)cc%10n9-c9ccccc9)cc8)c8ccccc78)ccc6oc5c4c3)ccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4oc5c6ccccc6c6ccccc6c5c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C147H87N5O2S/c1-2-134-149-128-83-91(65-74-129(128)151(134)97-69-60-87(61-70-97)136-109-43-18-22-47-113(109)137(114-48-23-19-44-110(114)136)93-66-75-131-122(80-93)141-104-38-13-9-34-98(104)101-37-12-28-53-119(101)144(141)153-131)89-62-71-102-99-35-10-14-39-105(99)142-123-81-94(67-76-132(123)154-145(142)120(102)78-89)138-111-45-20-16-41-107(111)135(108-42-17-21-46-112(108)138)86-56-58-88(59-57-86)147-150-126-73-64-92(84-130(126)152(147)96-32-7-4-8-33-96)90-63-72-103-100-36-11-15-40-106(100)143-124-82-95(68-77-133(124)155-146(143)121(103)79-90)139-115-49-24-26-51-117(115)140(118-52-27-25-50-116(118)139)127-55-29-54-125(148-127)85-30-5-3-6-31-85/h3-84H,2H2,1H3
• InChIKey: KOSHMVNNPCNWNE-UHFFFAOYSA-N
• XLogP: 41.00
• TPSA: 74.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1987.41
LogP ≤ 5	41.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole (CID 135219116) is 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole.

What is the SMILES notation for 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole?

The canonical SMILES for 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole is CCc1nc2cc(-c3ccc4c5ccccc5c5c6cc(-c7c8ccccc8c(-c8ccc(-c9nc%10ccc(-c%11ccc%12c%13ccccc%13c%13c%14cc(-c%15c%16ccccc%16c(-c%16cccc(-c%17ccccc%17)n%16)c%16ccccc%15%16)ccc%14sc%13c%12c%11)cc%10n9-c9ccccc9)cc8)c8ccccc78)ccc6oc5c4c3)ccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4oc5c6ccccc6c6ccccc6c5c4c3)c3ccccc23)cc1.

What is the InChIKey of 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole?

The InChIKey is KOSHMVNNPCNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C147H87N5O2S/c1-2-134-149-128-83-91(65-74-129(128)151(134)97-69-60-87(61-70-97)136-109-43-18-22-47-113(109)137(114-48-23-19-44-110(114)136)93-66-75-131-122(80-93)141-104-38-13-9-34-98(104)101-37-12-28-53-119(101)144(141)153-131)89-62-71-102-99-35-10-14-39-105(99)142-123-81-94(67-76-132(123)154-145(142)120(102)78-89)138-111-45-20-16-41-107(111)135(108-42-17-21-46-112(108)138)86-56-58-88(59-57-86)147-150-126-73-64-92(84-130(126)152(147)96-32-7-4-8-33-96)90-63-72-103-100-36-11-15-40-106(100)143-124-82-95(68-77-133(124)155-146(143)121(103)79-90)139-115-49-24-26-51-117(115)140(118-52-27-25-50-116(118)139)127-55-29-54-125(148-127)85-30-5-3-6-31-85/h3-84H,2H2,1H3.

What are the key properties of 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole?

2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole has a molecular weight of 1987.41 g/mol, XLogP of 41.00, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[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-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole is sourced from PubChem (CID 135219116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).