4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile

C64H37N5 — CID 165376051

IUPAC4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C64H37N5/c65-38-39-26-28-40(29-27-39)44-34-35-53-45-16-4-5-17-46(45)54-36-37-55(59(44)60(53)54)58-49-20-6-8-22-51(49)61(52-23-9-7-21-50(52)58)64-67-62(41-14-2-1-3-15-41)66-63(68-64)42-30-32-43(33-31-42)69-56-24-12-10-18-47(56)48-19-11-13-25-57(48)69/h1-37H
InChIKeyBQALIADLVXMFDZ-UHFFFAOYSA-N
MW876.03 g/mol
LogP16.28
Rot. Bonds6

About 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile

4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376051) has the molecular formula C64H37N5 and a molecular weight of 876.03 g/mol. Its IUPAC name is 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
PubChem CID165376051
Molecular FormulaC64H37N5
Molecular Weight876.03 g/mol
Exact Mass875.30
IUPAC Name4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C64H37N5/c65-38-39-26-28-40(29-27-39)44-34-35-53-45-16-4-5-17-46(45)54-36-37-55(59(44)60(53)54)58-49-20-6-8-22-51(49)61(52-23-9-7-21-50(52)58)64-67-62(41-14-2-1-3-15-41)66-63(68-64)42-30-32-43(33-31-42)69-56-24-12-10-18-47(56)48-19-11-13-25-57(48)69/h1-37H
InChIKeyBQALIADLVXMFDZ-UHFFFAOYSA-N
XLogP16.28
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.03
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile
CID 165376402
4-[4-[6-[4-(4-carbazol-9-ylphenyl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632587
4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376428
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376445
6-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoranthen-3-yl]phenyl]-9-phenylcarbazole-3-carbonitrile
CID 165376102
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142533865
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
4-[3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-phenylphenyl]benzonitrile
CID 138675154
9-[4-[4-[4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]carbazole
CID 176632540
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
9-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 23527808
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496184

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 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) is 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
The InChIKey is BQALIADLVXMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N5/c65-38-39-26-28-40(29-27-39)44-34-35-53-45-16-4-5-17-46(45)54-36-37-55(59(44)60(53)54)58-49-20-6-8-22-51(49)61(52-23-9-7-21-50(52)58)64-67-62(41-14-2-1-3-15-41)66-63(68-64)42-30-32-43(33-31-42)69-56-24-12-10-18-47(56)48-19-11-13-25-57(48)69/h1-37H.
What are the key properties of 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 876.03 g/mol, XLogP of 16.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).