4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile

C57H35N3 — CID 165376116

IUPAC4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C57H35N3/c58-36-37-15-17-42(18-16-37)47-31-33-51-49-13-7-8-14-50(49)52-34-32-48(55(47)56(51)52)43-23-27-45(28-24-43)54-35-53(44-25-19-40(20-26-44)38-9-3-1-4-10-38)59-57(60-54)46-29-21-41(22-30-46)39-11-5-2-6-12-39/h1-35H
InChIKeyKEKRQBNGSIBYAE-UHFFFAOYSA-N
MW761.93 g/mol
LogP14.82
Rot. Bonds7

About 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile

4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376116) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
PubChem CID165376116
Molecular FormulaC57H35N3
Molecular Weight761.93 g/mol
Exact Mass761.28
IUPAC Name4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C57H35N3/c58-36-37-15-17-42(18-16-37)47-31-33-51-49-13-7-8-14-50(49)52-34-32-48(55(47)56(51)52)43-23-27-45(28-24-43)54-35-53(44-25-19-40(20-26-44)38-9-3-1-4-10-38)59-57(60-54)46-29-21-41(22-30-46)39-11-5-2-6-12-39/h1-35H
InChIKeyKEKRQBNGSIBYAE-UHFFFAOYSA-N
XLogP14.82
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376337
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376445
4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile
CID 165376437
4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 156575664
4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile
CID 165376402

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile (CID 165376116) is 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)c24)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile?
The InChIKey is KEKRQBNGSIBYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c58-36-37-15-17-42(18-16-37)47-31-33-51-49-13-7-8-14-50(49)52-34-32-48(55(47)56(51)52)43-23-27-45(28-24-43)54-35-53(44-25-19-40(20-26-44)38-9-3-1-4-10-38)59-57(60-54)46-29-21-41(22-30-46)39-11-5-2-6-12-39/h1-35H.
What are the key properties of 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile?
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile has a molecular weight of 761.93 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).