4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile

C45H22F4N4O2 — CID 155366204

IUPAC4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c(F)c1F
InChIInChI=1S/C45H22F4N4O2/c46-40-31(23-50)41(47)43(49)39(42(40)48)25-14-17-34(28(20-25)24-8-2-1-3-9-24)53-35-18-15-26(44-51-32-10-4-6-12-37(32)54-44)21-29(35)30-22-27(16-19-36(30)53)45-52-33-11-5-7-13-38(33)55-45/h1-22H
InChIKeyUUTCUFAOXPYAGP-UHFFFAOYSA-N
MW726.69 g/mol
LogP12.16
Rot. Bonds5

About 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 155366204) has the molecular formula C45H22F4N4O2 and a molecular weight of 726.69 g/mol. Its IUPAC name is 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID155366204
Molecular FormulaC45H22F4N4O2
Molecular Weight726.69 g/mol
Exact Mass726.17
IUPAC Name4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c(F)c1F
InChIInChI=1S/C45H22F4N4O2/c46-40-31(23-50)41(47)43(49)39(42(40)48)25-14-17-34(28(20-25)24-8-2-1-3-9-24)53-35-18-15-26(44-51-32-10-4-6-12-37(32)54-44)21-29(35)30-22-27(16-19-36(30)53)45-52-33-11-5-7-13-38(33)55-45/h1-22H
InChIKeyUUTCUFAOXPYAGP-UHFFFAOYSA-N
XLogP12.16
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.69
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 155366204) is 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c(F)c1F.
What is the InChIKey of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is UUTCUFAOXPYAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22F4N4O2/c46-40-31(23-50)41(47)43(49)39(42(40)48)25-14-17-34(28(20-25)24-8-2-1-3-9-24)53-35-18-15-26(44-51-32-10-4-6-12-37(32)54-44)21-29(35)30-22-27(16-19-36(30)53)45-52-33-11-5-7-13-38(33)55-45/h1-22H.
What are the key properties of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 726.69 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]-3-phenylphenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 155366204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).