2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole

C88H56N10O2 — CID 137458647

About 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole

2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole (PubChem CID 137458647) has the molecular formula C88H56N10O2 and a molecular weight of 1285.48 g/mol. Its IUPAC name is 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole
• PubChem CID: 137458647
• Molecular Formula: C88H56N10O2
• Molecular Weight: 1285.48 g/mol
• Exact Mass: 1284.46
• IUPAC Name: 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole
• SMILES: Cn1cnc2cccc(-c3ccc4c(ccc5cc(-c6ccc(-c7ccc(-c8ccc9c(ccc%10cc(-c%11cccc%12nc(-c%13ccc(-c%14cccc%15c%14ccc%14cc(-c%16cccc%17ncn(C)c%16%17)ccc%14%15)c%14c%13ncn%14C)oc%11%12)ccc%109)c8)c8ocnc78)c7ncn(C)c67)ccc54)c3)c21
• InChI: InChI=1S/C88H56N10O2/c1-95-44-89-76-14-6-9-64(82(76)95)54-21-27-59-49(39-54)17-18-50-40-56(22-28-60(50)59)66-33-35-72(79-84(66)97(3)46-91-79)73-36-34-68(87-81(73)93-48-99-87)58-25-30-62-52(43-58)20-19-51-42-57(24-29-61(51)62)67-11-8-16-78-86(67)100-88(94-78)75-38-37-74(85-80(75)92-47-98(85)4)70-13-5-12-69-63-31-23-55(41-53(63)26-32-71(69)70)65-10-7-15-77-83(65)96(2)45-90-77/h5-48H,1-4H3
• InChIKey: FPJVCLFSIMWZHG-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 123.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.48
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole (CID 137458647) is 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole is Cn1cnc2cccc(-c3ccc4c(ccc5cc(-c6ccc(-c7ccc(-c8ccc9c(ccc%10cc(-c%11cccc%12nc(-c%13ccc(-c%14cccc%15c%14ccc%14cc(-c%16cccc%17ncn(C)c%16%17)ccc%14%15)c%14c%13ncn%14C)oc%11%12)ccc%109)c8)c8ocnc78)c7ncn(C)c67)ccc54)c3)c21.

What is the InChIKey of 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole?

The InChIKey is FPJVCLFSIMWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N10O2/c1-95-44-89-76-14-6-9-64(82(76)95)54-21-27-59-49(39-54)17-18-50-40-56(22-28-60(50)59)66-33-35-72(79-84(66)97(3)46-91-79)73-36-34-68(87-81(73)93-48-99-87)58-25-30-62-52(43-58)20-19-51-42-57(24-29-61(51)62)67-11-8-16-78-86(67)100-88(94-78)75-38-37-74(85-80(75)92-47-98(85)4)70-13-5-12-69-63-31-23-55(41-53(63)26-32-71(69)70)65-10-7-15-77-83(65)96(2)45-90-77/h5-48H,1-4H3.

What are the key properties of 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole?

2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole has a molecular weight of 1285.48 g/mol, XLogP of 21.77, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-1-yl]benzimidazol-4-yl]-7-[7-[4-[1-methyl-7-[7-(3-methylbenzimidazol-4-yl)phenanthren-2-yl]benzimidazol-4-yl]-1,3-benzoxazol-7-yl]phenanthren-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 137458647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).