4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile

C61H36N4 — CID 165376402

IUPAC4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C61H36N4/c62-37-38-22-24-39(25-23-38)43-30-32-51-45-15-5-6-16-46(45)52-33-34-53(59(43)60(51)52)48-31-35-54(47-17-7-4-14-44(47)48)61-63-55(40-12-2-1-3-13-40)36-56(64-61)41-26-28-42(29-27-41)65-57-20-10-8-18-49(57)50-19-9-11-21-58(50)65/h1-36H
InChIKeyATUXZCSXHHLYPN-UHFFFAOYSA-N
MW824.99 g/mol
LogP15.73
Rot. Bonds6

About 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile

4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376402) has the molecular formula C61H36N4 and a molecular weight of 824.99 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile
PubChem CID165376402
Molecular FormulaC61H36N4
Molecular Weight824.99 g/mol
Exact Mass824.29
IUPAC Name4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C61H36N4/c62-37-38-22-24-39(25-23-38)43-30-32-51-45-15-5-6-16-46(45)52-33-34-53(59(43)60(51)52)48-31-35-54(47-17-7-4-14-44(47)48)61-63-55(40-12-2-1-3-13-40)36-56(64-61)41-26-28-42(29-27-41)65-57-20-10-8-18-49(57)50-19-9-11-21-58(50)65/h1-36H
InChIKeyATUXZCSXHHLYPN-UHFFFAOYSA-N
XLogP15.73
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376051
4-[4-[6-[4-(4-carbazol-9-ylphenyl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632587
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237400
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
9-[6-(3-cyanocarbazol-9-yl)-9-[4-[3-cyano-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 126734523

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile (CID 165376402) is 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile?
The InChIKey is ATUXZCSXHHLYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4/c62-37-38-22-24-39(25-23-38)43-30-32-51-45-15-5-6-16-46(45)52-33-34-53(59(43)60(51)52)48-31-35-54(47-17-7-4-14-44(47)48)61-63-55(40-12-2-1-3-13-40)36-56(64-61)41-26-28-42(29-27-41)65-57-20-10-8-18-49(57)50-19-9-11-21-58(50)65/h1-36H.
What are the key properties of 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile?
4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 824.99 g/mol, XLogP of 15.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).