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
SMILESN#Cc1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(C#N)c(F)c3F)cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F
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
MW823.66 g/mol
LogP12.59
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 823.66 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 Weight823.66 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
SMILESN#Cc1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(C#N)c(F)c3F)cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F
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
XLogP12.59
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.66
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 N#Cc1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(C#N)c(F)c3F)cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F.
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 823.66 g/mol, XLogP of 12.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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).