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

C52H21F8N5O2 — CID 155645300

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

2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645300) has the molecular formula C52H21F8N5O2 and a molecular weight of 899.76 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155645300
• Molecular Formula: C52H21F8N5O2
• Molecular Weight: 899.76 g/mol
• Exact Mass: 899.16
• IUPAC Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
• SMILES: [C-]#[N+]c1c(F)c(F)c(-c2cc(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)cc3)cc(-c3c(F)c(F)c([N+]#[C-])c(F)c3F)c2)c(F)c1F
• InChI: InChI=1S/C52H21F8N5O2/c1-61-49-45(57)41(53)39(42(54)46(49)58)28-19-27(20-29(21-28)40-43(55)47(59)50(62-2)48(60)44(40)56)24-11-15-30(16-12-24)65-35-17-13-25(51-63-33-7-3-5-9-37(33)66-51)22-31(35)32-23-26(14-18-36(32)65)52-64-34-8-4-6-10-38(34)67-52/h3-23H
• InChIKey: NXIGAUSIEMMZTN-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 65.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.76
LogP ≤ 5	15.62
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-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155645300) is 2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole is [C-]#[N+]c1c(F)c(F)c(-c2cc(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)cc3)cc(-c3c(F)c(F)c([N+]#[C-])c(F)c3F)c2)c(F)c1F.

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

The InChIKey is NXIGAUSIEMMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H21F8N5O2/c1-61-49-45(57)41(53)39(42(54)46(49)58)28-19-27(20-29(21-28)40-43(55)47(59)50(62-2)48(60)44(40)56)24-11-15-30(16-12-24)65-35-17-13-25(51-63-33-7-3-5-9-37(33)66-51)22-31(35)32-23-26(14-18-36(32)65)52-64-34-8-4-6-10-38(34)67-52/h3-23H.

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

2-[6-(1,3-benzoxazol-2-yl)-9-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 899.76 g/mol, XLogP of 15.62, 6 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-[4-[3,5-bis(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).