9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene

C62H50O2 — CID 88558351

IUPAC9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene
SMILESCOC1=CC=CCC1c1cc(-c2ccc(-c3c4ccccc4c(C4=CC=C5C=CC=CC5C4)c4ccccc34)cc2)cc(-c2ccccc2OC)c1-c1cccc(C2=CCCC=C2)c1
InChIInChI=1S/C62H50O2/c1-63-58-29-14-12-23-50(58)56-39-49(40-57(51-24-13-15-30-59(51)64-2)62(56)47-22-16-21-46(37-47)41-17-4-3-5-18-41)43-31-34-44(35-32-43)60-52-25-8-10-27-54(52)61(55-28-11-9-26-53(55)60)48-36-33-42-19-6-7-20-45(42)38-48/h4,6-23,25-37,39-40,45,51H,3,5,24,38H2,1-2H3
InChIKeyNEDXADFJVOMGFP-UHFFFAOYSA-N
MW827.08 g/mol
LogP16.43
Rot. Bonds9

About 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene

9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene (PubChem CID 88558351) has the molecular formula C62H50O2 and a molecular weight of 827.08 g/mol. Its IUPAC name is 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene.

Molecular Properties

Compound Name9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene
PubChem CID88558351
Molecular FormulaC62H50O2
Molecular Weight827.08 g/mol
Exact Mass826.38
IUPAC Name9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene
SMILESCOC1=CC=CCC1c1cc(-c2ccc(-c3c4ccccc4c(C4=CC=C5C=CC=CC5C4)c4ccccc34)cc2)cc(-c2ccccc2OC)c1-c1cccc(C2=CCCC=C2)c1
InChIInChI=1S/C62H50O2/c1-63-58-29-14-12-23-50(58)56-39-49(40-57(51-24-13-15-30-59(51)64-2)62(56)47-22-16-21-46(37-47)41-17-4-3-5-18-41)43-31-34-44(35-32-43)60-52-25-8-10-27-54(52)61(55-28-11-9-26-53(55)60)48-36-33-42-19-6-7-20-45(42)38-48/h4,6-23,25-37,39-40,45,51H,3,5,24,38H2,1-2H3
InChIKeyNEDXADFJVOMGFP-UHFFFAOYSA-N
XLogP16.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.08
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene with MolForge

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Related Compounds

7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 130212365
10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene
CID 139381238
5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene
CID 163644189
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
5-(1,8a-dihydronaphthalen-2-yl)-10-methylbenzo[g]isoquinoline
CID 155480865
1-[4-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 88908967
1-cyclohexa-1,5-dien-1-yl-2-methoxybenzene
CID 18770062
4-[4-[9-(1,8a-dihydronaphthalen-2-yl)-10-naphthalen-2-ylanthracen-2-yl]phenyl]-2,6-diphenylpyrimidine;2-(9-methyl-9-phenylfluoren-2-yl)-4,6-bis[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyridine;4-phenanthren-2-yl-2-phenyl-6-(4-phenylphenyl)pyridine
CID 159219893
5-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)-6,7-dihydronaphthalen-1-yl]phenyl]-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130212543
20-[4-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-16,16-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene;20-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-16,16-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,23-decaene;18-[4-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-22,22-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene;22,22-dimethyl-18-[4-(10-naphthalen-2-yl-2,3-dihydroanthracen-9-yl)phenyl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene;ethane
CID 163494515
2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 174330295
3-(3-cyclohexa-1,5-dien-1-yl-4-methoxyphenyl)-9H-carbazole
CID 166988175

Frequently Asked Questions

What is the IUPAC name of 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene?
The IUPAC name of 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene (CID 88558351) is 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene.
What is the SMILES notation for 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene?
The canonical SMILES for 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene is COC1=CC=CCC1c1cc(-c2ccc(-c3c4ccccc4c(C4=CC=C5C=CC=CC5C4)c4ccccc34)cc2)cc(-c2ccccc2OC)c1-c1cccc(C2=CCCC=C2)c1.
What is the InChIKey of 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene?
The InChIKey is NEDXADFJVOMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50O2/c1-63-58-29-14-12-23-50(58)56-39-49(40-57(51-24-13-15-30-59(51)64-2)62(56)47-22-16-21-46(37-47)41-17-4-3-5-18-41)43-31-34-44(35-32-43)60-52-25-8-10-27-54(52)61(55-28-11-9-26-53(55)60)48-36-33-42-19-6-7-20-45(42)38-48/h4,6-23,25-37,39-40,45,51H,3,5,24,38H2,1-2H3.
What are the key properties of 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene?
9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene has a molecular weight of 827.08 g/mol, XLogP of 16.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,8a-dihydronaphthalen-2-yl)-10-[4-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-(2-methoxycyclohexa-2,4-dien-1-yl)-5-(2-methoxyphenyl)phenyl]phenyl]anthracene is sourced from PubChem (CID 88558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).