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

C90H50 — CID 153283424

IUPAC9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene
SMILESC#Cc1cccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4c5ccccc5c(-c5cc(-c6ccccc6)cc(-c6ccc(-c7cccc(C#C)c7C#C)cc6-c6cccc(C#C)c6C#C)c5)c5ccccc45)c3)c(-c3cccc(C#C)c3C#C)c2)c1C#C
InChIInChI=1S/C90H50/c1-9-59-35-27-43-77(73(59)13-5)65-47-49-79(87(57-65)81-45-29-37-61(11-3)75(81)15-7)69-51-67(63-31-19-17-20-32-63)53-71(55-69)89-83-39-23-25-41-85(83)90(86-42-26-24-40-84(86)89)72-54-68(64-33-21-18-22-34-64)52-70(56-72)80-50-48-66(78-44-28-36-60(10-2)74(78)14-6)58-88(80)82-46-30-38-62(12-4)76(82)16-8/h1-8,17-58H
InChIKeyMVAWBAIPWDRBID-UHFFFAOYSA-N
MW1131.39 g/mol
LogP20.51
Rot. Bonds10

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

9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene (PubChem CID 153283424) has the molecular formula C90H50 and a molecular weight of 1131.39 g/mol. Its IUPAC name is 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene.

Molecular Properties

Compound Name9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene
PubChem CID153283424
Molecular FormulaC90H50
Molecular Weight1131.39 g/mol
Exact Mass1130.39
IUPAC Name9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene
SMILESC#Cc1cccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4c5ccccc5c(-c5cc(-c6ccccc6)cc(-c6ccc(-c7cccc(C#C)c7C#C)cc6-c6cccc(C#C)c6C#C)c5)c5ccccc45)c3)c(-c3cccc(C#C)c3C#C)c2)c1C#C
InChIInChI=1S/C90H50/c1-9-59-35-27-43-77(73(59)13-5)65-47-49-79(87(57-65)81-45-29-37-61(11-3)75(81)15-7)69-51-67(63-31-19-17-20-32-63)53-71(55-69)89-83-39-23-25-41-85(83)90(86-42-26-24-40-84(86)89)72-54-68(64-33-21-18-22-34-64)52-70(56-72)80-50-48-66(78-44-28-36-60(10-2)74(78)14-6)58-88(80)82-46-30-38-62(12-4)76(82)16-8/h1-8,17-58H
InChIKeyMVAWBAIPWDRBID-UHFFFAOYSA-N
XLogP20.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.39
LogP ≤ 520.51
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'}

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Related Compounds

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
N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
CID 153283347
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
9-(3,4-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706349
N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
CID 153283376
9-phenyl-10-[3-[2-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]anthracene
CID 58711316
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
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
9-phenyl-10-[5-(4-phenylphenyl)-8-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837402
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
2-(2-phenylphenyl)-9,10-bis(3-phenylphenyl)anthracene
CID 58875734
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-(3-phenylphenyl)-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 161206323

Frequently Asked Questions

What is the IUPAC name of 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene?
The IUPAC name of 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene (CID 153283424) is 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene.
What is the SMILES notation for 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene?
The canonical SMILES for 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene is C#Cc1cccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4c5ccccc5c(-c5cc(-c6ccccc6)cc(-c6ccc(-c7cccc(C#C)c7C#C)cc6-c6cccc(C#C)c6C#C)c5)c5ccccc45)c3)c(-c3cccc(C#C)c3C#C)c2)c1C#C.
What is the InChIKey of 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene?
The InChIKey is MVAWBAIPWDRBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H50/c1-9-59-35-27-43-77(73(59)13-5)65-47-49-79(87(57-65)81-45-29-37-61(11-3)75(81)15-7)69-51-67(63-31-19-17-20-32-63)53-71(55-69)89-83-39-23-25-41-85(83)90(86-42-26-24-40-84(86)89)72-54-68(64-33-21-18-22-34-64)52-70(56-72)80-50-48-66(78-44-28-36-60(10-2)74(78)14-6)58-88(80)82-46-30-38-62(12-4)76(82)16-8/h1-8,17-58H.
What are the key properties of 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene?
9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene has a molecular weight of 1131.39 g/mol, XLogP of 20.51, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene is sourced from PubChem (CID 153283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).