1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole

C138H84N6O3 — CID 139519935

About 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole

1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole (PubChem CID 139519935) has the molecular formula C138H84N6O3 and a molecular weight of 1874.23 g/mol. Its IUPAC name is 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole
• PubChem CID: 139519935
• Molecular Formula: C138H84N6O3
• Molecular Weight: 1874.23 g/mol
• Exact Mass: 1872.66
• IUPAC Name: 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole
• SMILES: CCc1nc2c(-c3ccc4c(ccc5oc6cc(-c7c8ccccc8c(-c8ccc(-n9c(C)nc%10c(-c%11cccc%12c%11ccc%11oc%13cc(-c%14c%15ccccc%15c(-c%15ccc(-n%16c(-c%17ccccc%17)nc%17ccccc%17%16)cc%15)c%15ccccc%14%15)ccc%13c%11%12)cccc%109)cc8)c8ccccc78)ccc6c54)c3)cccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)cc1
• InChI: InChI=1S/C138H84N6O3/c1-3-126-141-136-96(42-24-49-119(136)143(126)92-64-52-83(53-65-92)128-102-32-11-17-38-108(102)130(109-39-18-12-33-103(109)128)88-57-69-113-123(77-88)145-120-73-60-81-26-7-8-29-94(81)133(113)120)87-56-68-95-86(76-87)61-74-121-134(95)114-70-58-89(78-124(114)146-121)131-106-36-15-9-30-100(106)127(101-31-10-16-37-107(101)131)82-50-62-91(63-51-82)142-80(2)139-137-112(45-25-48-118(137)142)97-43-23-44-99-98(97)72-75-122-135(99)115-71-59-90(79-125(115)147-122)132-110-40-19-13-34-104(110)129(105-35-14-20-41-111(105)132)84-54-66-93(67-55-84)144-117-47-22-21-46-116(117)140-138(144)85-27-5-4-6-28-85/h4-79H,3H2,1-2H3
• InChIKey: SCXUPNCAUIDPFB-UHFFFAOYSA-N
• XLogP: 37.65
• TPSA: 92.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1874.23
LogP ≤ 5	37.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole?

The IUPAC name of 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole (CID 139519935) is 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole.

What is the SMILES notation for 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole?

The canonical SMILES for 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole is CCc1nc2c(-c3ccc4c(ccc5oc6cc(-c7c8ccccc8c(-c8ccc(-n9c(C)nc%10c(-c%11cccc%12c%11ccc%11oc%13cc(-c%14c%15ccccc%15c(-c%15ccc(-n%16c(-c%17ccccc%17)nc%17ccccc%17%16)cc%15)c%15ccccc%14%15)ccc%13c%11%12)cccc%109)cc8)c8ccccc78)ccc6c54)c3)cccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)cc1.

What is the InChIKey of 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole?

The InChIKey is SCXUPNCAUIDPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H84N6O3/c1-3-126-141-136-96(42-24-49-119(136)143(126)92-64-52-83(53-65-92)128-102-32-11-17-38-108(102)130(109-39-18-12-33-103(109)128)88-57-69-113-123(77-88)145-120-73-60-81-26-7-8-29-94(81)133(113)120)87-56-68-95-86(76-87)61-74-121-134(95)114-70-58-89(78-124(114)146-121)131-106-36-15-9-30-100(106)127(101-31-10-16-37-107(101)131)82-50-62-91(63-51-82)142-80(2)139-137-112(45-25-48-118(137)142)97-43-23-44-99-98(97)72-75-122-135(99)115-71-59-90(79-125(115)147-122)132-110-40-19-13-34-104(110)129(105-35-14-20-41-111(105)132)84-54-66-93(67-55-84)144-117-47-22-21-46-116(117)140-138(144)85-27-5-4-6-28-85/h4-79H,3H2,1-2H3.

What are the key properties of 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole?

1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole has a molecular weight of 1874.23 g/mol, XLogP of 37.65, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-[3-[2-ethyl-1-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]benzimidazol-4-yl]naphtho[2,1-b][1]benzofuran-9-yl]anthracen-9-yl]phenyl]-2-methyl-4-[9-[10-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran-4-yl]benzimidazole is sourced from PubChem (CID 139519935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).