9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene

C58H42 — CID 163495616

IUPAC9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene
SMILESCc1cc(/C=C\c2ccccc2)cc(-c2c3ccccc3c(-c3c4ccccc4c(-c4cc(C)cc(/C=C\c5ccccc5)c4)c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C58H42/c1-39-33-43(31-29-41-17-5-3-6-18-41)37-45(35-39)55-47-21-9-13-25-51(47)57(52-26-14-10-22-48(52)55)58-53-27-15-11-23-49(53)56(50-24-12-16-28-54(50)58)46-36-40(2)34-44(38-46)32-30-42-19-7-4-8-20-42/h3-38H,1-2H3/b31-29-,32-30-
InChIKeyCQKJSLBGNJQHST-SZDCHMHBSA-N
MW738.97 g/mol
LogP16.26
Rot. Bonds7

About 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene

9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene (PubChem CID 163495616) has the molecular formula C58H42 and a molecular weight of 738.97 g/mol. Its IUPAC name is 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene.

Molecular Properties

Compound Name9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene
PubChem CID163495616
Molecular FormulaC58H42
Molecular Weight738.97 g/mol
Exact Mass738.33
IUPAC Name9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene
SMILESCc1cc(/C=C\c2ccccc2)cc(-c2c3ccccc3c(-c3c4ccccc4c(-c4cc(C)cc(/C=C\c5ccccc5)c4)c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C58H42/c1-39-33-43(31-29-41-17-5-3-6-18-41)37-45(35-39)55-47-21-9-13-25-51(47)57(52-26-14-10-22-48(52)55)58-53-27-15-11-23-49(53)56(50-24-12-16-28-54(50)58)46-36-40(2)34-44(38-46)32-30-42-19-7-4-8-20-42/h3-38H,1-2H3/b31-29-,32-30-
InChIKeyCQKJSLBGNJQHST-SZDCHMHBSA-N
XLogP16.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
9-phenyl-10-[4-[3-[2-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]anthracene
CID 58402256
9-methyl-10-[6-[10-[3-[(E)-2-phenylethenyl]phenyl]anthracen-9-yl]naphthalen-2-yl]anthracene
CID 58876001
9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
2-[(E)-2-phenylethenyl]azulene
CID 12674002
9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene
CID 123828708
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
4-[10-[10-[(E)-2-phenylethenyl]anthracen-9-yl]anthracen-9-yl]-N,N-bis[4-[10-[10-[(E)-2-phenylethenyl]anthracen-9-yl]anthracen-9-yl]phenyl]aniline
CID 59742127
1-N-phenyl-4-N-[4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983474
benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
CID 174874153

Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene?
The IUPAC name of 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene (CID 163495616) is 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene.
What is the SMILES notation for 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene?
The canonical SMILES for 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene is Cc1cc(/C=C\c2ccccc2)cc(-c2c3ccccc3c(-c3c4ccccc4c(-c4cc(C)cc(/C=C\c5ccccc5)c4)c4ccccc34)c3ccccc23)c1.
What is the InChIKey of 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene?
The InChIKey is CQKJSLBGNJQHST-SZDCHMHBSA-N. The full InChI is InChI=1S/C58H42/c1-39-33-43(31-29-41-17-5-3-6-18-41)37-45(35-39)55-47-21-9-13-25-51(47)57(52-26-14-10-22-48(52)55)58-53-27-15-11-23-49(53)56(50-24-12-16-28-54(50)58)46-36-40(2)34-44(38-46)32-30-42-19-7-4-8-20-42/h3-38H,1-2H3/b31-29-,32-30-.
What are the key properties of 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene?
9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene has a molecular weight of 738.97 g/mol, XLogP of 16.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene is sourced from PubChem (CID 163495616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).