9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene

C82H42 — CID 153283218

IUPAC9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene
SMILESC#Cc1ccc(-c2c3ccccc3c(-c3cc(-c4cc(-c5cccc(C#C)c5C#C)cc(-c5cccc(C#C)c5C#C)c4)cc(-c4ccc(-c5cccc(C#C)c5C#C)c(-c5cccc(C#C)c5C#C)c4)c3)c3ccccc23)cc1C#C
InChIInChI=1S/C82H42/c1-11-53-41-42-60(45-58(53)16-6)81-76-33-21-23-35-78(76)82(79-36-24-22-34-77(79)81)66-49-61(59-43-44-75(73-39-27-31-56(14-4)69(73)19-9)80(52-59)74-40-28-32-57(15-5)70(74)20-10)46-62(50-66)63-47-64(71-37-25-29-54(12-2)67(71)17-7)51-65(48-63)72-38-26-30-55(13-3)68(72)18-8/h1-10,21-52H
InChIKeyCSFOIGZJSBVPGW-UHFFFAOYSA-N
MW1027.24 g/mol
LogP17.14
Rot. Bonds8

About 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene

9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene (PubChem CID 153283218) has the molecular formula C82H42 and a molecular weight of 1027.24 g/mol. Its IUPAC name is 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene.

Molecular Properties

Compound Name9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene
PubChem CID153283218
Molecular FormulaC82H42
Molecular Weight1027.24 g/mol
Exact Mass1026.33
IUPAC Name9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene
SMILESC#Cc1ccc(-c2c3ccccc3c(-c3cc(-c4cc(-c5cccc(C#C)c5C#C)cc(-c5cccc(C#C)c5C#C)c4)cc(-c4ccc(-c5cccc(C#C)c5C#C)c(-c5cccc(C#C)c5C#C)c4)c3)c3ccccc23)cc1C#C
InChIInChI=1S/C82H42/c1-11-53-41-42-60(45-58(53)16-6)81-76-33-21-23-35-78(76)82(79-36-24-22-34-77(79)81)66-49-61(59-43-44-75(73-39-27-31-56(14-4)69(73)19-9)80(52-59)74-40-28-32-57(15-5)70(74)20-10)46-62(50-66)63-47-64(71-37-25-29-54(12-2)67(71)17-7)51-65(48-63)72-38-26-30-55(13-3)68(72)18-8/h1-10,21-52H
InChIKeyCSFOIGZJSBVPGW-UHFFFAOYSA-N
XLogP17.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.24
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene
CID 153283424
9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 159982680
7-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-(2,3-diethynylphenyl)phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 153283264
N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 153283315
7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 153283269
2,4-diphenyl-6-[3-(10-tetraphenylen-2-ylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 138553182
1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene
CID 140707297
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
9-(3,4-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706349
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
9-[3,4-bis(2-phenylphenyl)phenyl]-10-naphthalen-2-ylanthracene;9-[3,4-bis(3-phenylphenyl)phenyl]-10-naphthalen-2-ylanthracene;9-naphthalen-2-yl-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene
CID 157150348
5-(2,5-diphenylphenyl)-12-phenyltetracene;5-(3,5-diphenylphenyl)-12-phenyltetracene;5-(2-phenylphenyl)-12-(3-phenylphenyl)tetracene;5-phenyl-12-(2-phenylphenyl)tetracene;5-phenyl-12-(3-phenylphenyl)tetracene
CID 158460442

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene?
The IUPAC name of 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene (CID 153283218) is 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene.
What is the SMILES notation for 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene?
The canonical SMILES for 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene is C#Cc1ccc(-c2c3ccccc3c(-c3cc(-c4cc(-c5cccc(C#C)c5C#C)cc(-c5cccc(C#C)c5C#C)c4)cc(-c4ccc(-c5cccc(C#C)c5C#C)c(-c5cccc(C#C)c5C#C)c4)c3)c3ccccc23)cc1C#C.
What is the InChIKey of 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene?
The InChIKey is CSFOIGZJSBVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H42/c1-11-53-41-42-60(45-58(53)16-6)81-76-33-21-23-35-78(76)82(79-36-24-22-34-77(79)81)66-49-61(59-43-44-75(73-39-27-31-56(14-4)69(73)19-9)80(52-59)74-40-28-32-57(15-5)70(74)20-10)46-62(50-66)63-47-64(71-37-25-29-54(12-2)67(71)17-7)51-65(48-63)72-38-26-30-55(13-3)68(72)18-8/h1-10,21-52H.
What are the key properties of 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene?
9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene has a molecular weight of 1027.24 g/mol, XLogP of 17.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene is sourced from PubChem (CID 153283218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).