2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole

C44H27N3O — CID 157060243

About 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole

2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole (PubChem CID 157060243) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 157060243
• Molecular Formula: C44H27N3O
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc2cc3c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c3cc2c1
• InChI: InChI=1S/C44H27N3O/c1-2-10-32-26-36-35(25-31(32)9-1)41(27-17-21-29(22-18-27)43-45-37-13-5-6-14-38(37)46-43)33-11-3-4-12-34(33)42(36)28-19-23-30(24-20-28)44-47-39-15-7-8-16-40(39)48-44/h1-26H,(H,45,46)
• InChIKey: ABGBVOZWQNMPQF-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole (CID 157060243) is 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole is c1ccc2cc3c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c3cc2c1.

What is the InChIKey of 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole?

The InChIKey is ABGBVOZWQNMPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-2-10-32-26-36-35(25-31(32)9-1)41(27-17-21-29(22-18-27)43-45-37-13-5-6-14-38(37)46-43)33-11-3-4-12-34(33)42(36)28-19-23-30(24-20-28)44-47-39-15-7-8-16-40(39)48-44/h1-26H,(H,45,46).

What are the key properties of 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole?

2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole has a molecular weight of 613.72 g/mol, XLogP of 11.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 157060243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).