4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile

C46H17F8N5O2 — CID 155366205

IUPAC4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESC1=CC=C2C(=C1)N=C(O2)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)C6=NC7=CC=CC=C7O6)C8=CC(=CC(=C8)C9=C(C(=C(C(=C9F)F)C#N)F)F)C1=C(C(=C(C(=C1F)F)C#N)F)F
InChIInChI=1S/C46H17F8N5O2/c47-37-27(18-55)38(48)42(52)35(41(37)51)22-13-23(36-43(53)39(49)28(19-56)40(50)44(36)54)15-24(14-22)59-31-11-9-20(45-57-29-5-1-3-7-33(29)60-45)16-25(31)26-17-21(10-12-32(26)59)46-58-30-6-2-4-8-34(30)61-46/h1-17H
InChIKeyZSAXNXFSRJZSPX-UHFFFAOYSA-N
MW823.60 g/mol
LogP11.50
Rot. Bonds5

About 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 155366205) has the molecular formula C46H17F8N5O2 and a molecular weight of 823.60 g/mol. Its IUPAC name is 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID155366205
Molecular FormulaC46H17F8N5O2
Molecular Weight823.60 g/mol
Exact Mass823.13
IUPAC Name4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESC1=CC=C2C(=C1)N=C(O2)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)C6=NC7=CC=CC=C7O6)C8=CC(=CC(=C8)C9=C(C(=C(C(=C9F)F)C#N)F)F)C1=C(C(=C(C(=C1F)F)C#N)F)F
InChIInChI=1S/C46H17F8N5O2/c47-37-27(18-55)38(48)42(52)35(41(37)51)22-13-23(36-43(53)39(49)28(19-56)40(50)44(36)54)15-24(14-22)59-31-11-9-20(45-57-29-5-1-3-7-33(29)60-45)16-25(31)26-17-21(10-12-32(26)59)46-58-30-6-2-4-8-34(30)61-46/h1-17H
InChIKeyZSAXNXFSRJZSPX-UHFFFAOYSA-N
XLogP11.50
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms61
Complexity1540

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.60
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 155366205) is 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile is C1=CC=C2C(=C1)N=C(O2)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)C6=NC7=CC=CC=C7O6)C8=CC(=CC(=C8)C9=C(C(=C(C(=C9F)F)C#N)F)F)C1=C(C(=C(C(=C1F)F)C#N)F)F.
What is the InChIKey of 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is ZSAXNXFSRJZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H17F8N5O2/c47-37-27(18-55)38(48)42(52)35(41(37)51)22-13-23(36-43(53)39(49)28(19-56)40(50)44(36)54)15-24(14-22)59-31-11-9-20(45-57-29-5-1-3-7-33(29)60-45)16-25(31)26-17-21(10-12-32(26)59)46-58-30-6-2-4-8-34(30)61-46/h1-17H.
What are the key properties of 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 823.60 g/mol, XLogP of 11.50, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,6-Bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)phenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 155366205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).