2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole

C46H17F8N5O2 — CID 155645302

About 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645302) has the molecular formula C46H17F8N5O2 and a molecular weight of 823.66 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155645302
• Molecular Formula: C46H17F8N5O2
• Molecular Weight: 823.66 g/mol
• Exact Mass: 823.13
• IUPAC Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
• SMILES: [C-]#[N+]c1c(F)c(F)c(-c2cc(-c3c(F)c(F)c([N+]#[C-])c(F)c3F)cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F
• InChI: InChI=1S/C46H17F8N5O2/c1-55-43-39(51)35(47)33(36(48)40(43)52)22-15-23(34-37(49)41(53)44(56-2)42(54)38(34)50)17-24(16-22)59-29-13-11-20(45-57-27-7-3-5-9-31(27)60-45)18-25(29)26-19-21(12-14-30(26)59)46-58-28-8-4-6-10-32(28)61-46/h3-19H
• InChIKey: LXXPFSKVBITIOC-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 65.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.66
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155645302) is 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is [C-]#[N+]c1c(F)c(F)c(-c2cc(-c3c(F)c(F)c([N+]#[C-])c(F)c3F)cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F.

What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

The InChIKey is LXXPFSKVBITIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H17F8N5O2/c1-55-43-39(51)35(47)33(36(48)40(43)52)22-15-23(34-37(49)41(53)44(56-2)42(54)38(34)50)17-24(16-22)59-29-13-11-20(45-57-27-7-3-5-9-31(27)60-45)18-25(29)26-19-21(12-14-30(26)59)46-58-28-8-4-6-10-32(28)61-46/h3-19H.

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

2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 823.66 g/mol, XLogP of 13.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzoxazol-2-yl)-9-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).