tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium

C98H64N+ — CID 58383869

IUPACtris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium
SMILESc1ccc2c(-c3ccc(-c4ccc([N+](c5ccc(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)cc5)(c5ccc(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c3ccccc3cc2c1
InChIInChI=1S/C98H64N/c1-8-24-86-81(23-1)64-95(94-32-16-15-31-93(86)94)71-51-59-85(60-52-71)99(82-53-45-68(46-54-82)65-33-39-72(40-34-65)96-87-25-9-2-17-75(87)61-76-18-3-10-26-88(76)96,83-55-47-69(48-56-83)66-35-41-73(42-36-66)97-89-27-11-4-19-77(89)62-78-20-5-12-28-90(78)97)84-57-49-70(50-58-84)67-37-43-74(44-38-67)98-91-29-13-6-21-79(91)63-80-22-7-14-30-92(80)98/h1-64H/q+1
InChIKeyHARXXFYYOPOYJK-UHFFFAOYSA-N
MW1255.60 g/mol
LogP27.88
Rot. Bonds11

About tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium

tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium (PubChem CID 58383869) has the molecular formula C98H64N+ and a molecular weight of 1255.60 g/mol. Its IUPAC name is tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium.

Molecular Properties

Compound Nametris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium
PubChem CID58383869
Molecular FormulaC98H64N+
Molecular Weight1255.60 g/mol
Exact Mass1254.50
IUPAC Nametris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium
SMILESc1ccc2c(-c3ccc(-c4ccc([N+](c5ccc(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)cc5)(c5ccc(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c3ccccc3cc2c1
InChIInChI=1S/C98H64N/c1-8-24-86-81(23-1)64-95(94-32-16-15-31-93(86)94)71-51-59-85(60-52-71)99(82-53-45-68(46-54-82)65-33-39-72(40-34-65)96-87-25-9-2-17-75(87)61-76-18-3-10-26-88(76)96,83-55-47-69(48-56-83)66-35-41-73(42-36-66)97-89-27-11-4-19-77(89)62-78-20-5-12-28-90(78)97)84-57-49-70(50-58-84)67-37-43-74(44-38-67)98-91-29-13-6-21-79(91)63-80-22-7-14-30-92(80)98/h1-64H/q+1
InChIKeyHARXXFYYOPOYJK-UHFFFAOYSA-N
XLogP27.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.60
LogP ≤ 527.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium with MolForge

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Related Compounds

9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
2-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]triphenylene
CID 59583053
9,10-bis(4-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58323001
2-(4-anthracen-9-ylphenyl)triphenylene
CID 165006597
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
9-(4-methylphenyl)-10-[3-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]anthracene
CID 123968907
9-(4-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58151254
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
9-naphthalen-2-yl-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene;9-naphthalen-2-yl-10-(7-phenanthren-9-ylnaphthalen-2-yl)anthracene
CID 159812962
9-(3,5-diphenylphenyl)-10-[7-(4-phenanthren-9-ylphenyl)naphthalen-2-yl]anthracene
CID 123644729
2-phenanthren-9-yl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene
CID 59002225

Frequently Asked Questions

What is the IUPAC name of tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium?
The IUPAC name of tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium (CID 58383869) is tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium.
What is the SMILES notation for tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium?
The canonical SMILES for tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium is c1ccc2c(-c3ccc(-c4ccc([N+](c5ccc(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)cc5)(c5ccc(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c3ccccc3cc2c1.
What is the InChIKey of tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium?
The InChIKey is HARXXFYYOPOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H64N/c1-8-24-86-81(23-1)64-95(94-32-16-15-31-93(86)94)71-51-59-85(60-52-71)99(82-53-45-68(46-54-82)65-33-39-72(40-34-65)96-87-25-9-2-17-75(87)61-76-18-3-10-26-88(76)96,83-55-47-69(48-56-83)66-35-41-73(42-36-66)97-89-27-11-4-19-77(89)62-78-20-5-12-28-90(78)97)84-57-49-70(50-58-84)67-37-43-74(44-38-67)98-91-29-13-6-21-79(91)63-80-22-7-14-30-92(80)98/h1-64H/q+1.
What are the key properties of tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium?
tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium has a molecular weight of 1255.60 g/mol, XLogP of 27.88, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(4-anthracen-9-ylphenyl)phenyl]-(4-phenanthren-9-ylphenyl)azanium is sourced from PubChem (CID 58383869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).