2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole

C43H26N4O2 — CID 164803811

About 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803811) has the molecular formula C43H26N4O2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 164803811
• Molecular Formula: C43H26N4O2
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.21
• IUPAC Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole
• SMILES: [C-]#[N+]c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc([N+]#[C-])c1-c1cc(-c2nc3ccccc3o2)cc(-c2nc3ccccc3o2)c1
• InChI: InChI=1S/C43H26N4O2/c1-43(2)32-12-6-5-11-30(32)31-18-17-25(22-33(31)43)26-23-36(44-3)40(37(24-26)45-4)27-19-28(41-46-34-13-7-9-15-38(34)48-41)21-29(20-27)42-47-35-14-8-10-16-39(35)49-42/h5-24H,1-2H3
• InChIKey: GTLREEMIWCARLP-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 60.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole (CID 164803811) is 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole is [C-]#[N+]c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc([N+]#[C-])c1-c1cc(-c2nc3ccccc3o2)cc(-c2nc3ccccc3o2)c1.

What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole?

The InChIKey is GTLREEMIWCARLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4O2/c1-43(2)32-12-6-5-11-30(32)31-18-17-25(22-33(31)43)26-23-36(44-3)40(37(24-26)45-4)27-19-28(41-46-34-13-7-9-15-38(34)48-41)21-29(20-27)42-47-35-14-8-10-16-39(35)49-42/h5-24H,1-2H3.

What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole?

2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole has a molecular weight of 630.71 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).