2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline

C65H47N — CID 139394599

IUPAC2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline
SMILESC1=CC(c2c(-c3ccccc3)cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6ccc7c(n6)C=CCC7)cc5)c5ccccc45)c3)c(-c3ccccc3)c2-c2ccccc2)=CCC1
InChIInChI=1S/C65H47N/c1-5-20-44(21-6-1)57-43-58(64(48-25-9-3-10-26-48)65(49-27-11-4-12-28-49)63(57)47-23-7-2-8-24-47)51-29-19-30-52(42-51)62-55-33-16-14-31-53(55)61(54-32-15-17-34-56(54)62)50-38-36-46(37-39-50)60-41-40-45-22-13-18-35-59(45)66-60/h1,3-7,9-12,14-21,23-43H,2,8,13,22H2
InChIKeyAVQTYWKSTGPGBA-UHFFFAOYSA-N
MW842.10 g/mol
LogP17.75
Rot. Bonds8

About 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline

2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline (PubChem CID 139394599) has the molecular formula C65H47N and a molecular weight of 842.10 g/mol. Its IUPAC name is 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline.

Molecular Properties

Compound Name2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline
PubChem CID139394599
Molecular FormulaC65H47N
Molecular Weight842.10 g/mol
Exact Mass841.37
IUPAC Name2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline
SMILESC1=CC(c2c(-c3ccccc3)cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6ccc7c(n6)C=CCC7)cc5)c5ccccc45)c3)c(-c3ccccc3)c2-c2ccccc2)=CCC1
InChIInChI=1S/C65H47N/c1-5-20-44(21-6-1)57-43-58(64(48-25-9-3-10-26-48)65(49-27-11-4-12-28-49)63(57)47-23-7-2-8-24-47)51-29-19-30-52(42-51)62-55-33-16-14-31-53(55)61(54-32-15-17-34-56(54)62)50-38-36-46(37-39-50)60-41-40-45-22-13-18-35-59(45)66-60/h1,3-7,9-12,14-21,23-43H,2,8,13,22H2
InChIKeyAVQTYWKSTGPGBA-UHFFFAOYSA-N
XLogP17.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.10
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734
7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 139394616
9-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-2,10-diphenylanthracene
CID 168993984
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
2-cyclohexa-1,5-dien-1-yl-4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazine
CID 145390974
8-[3-(10-phenylanthracen-9-yl)phenyl]-4,11-dihydro-3H-benzo[a]carbazole
CID 144703463
6-cyclohexa-1,5-dien-1-yl-N-(1,2-dihydroacenaphthylen-5-yl)-5,8-diphenyl-N-(4-phenylphenyl)triphenylen-2-amine
CID 89083812
2-[3-(3,4-dihydroanthracen-9-yl)-5-(6-methyl-2-pyridinyl)phenyl]-4,6-diphenylpyrimidine;ethane
CID 144734499
6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine
CID 154955581
1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
CID 140797896
1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene
CID 142382583

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline?
The IUPAC name of 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline (CID 139394599) is 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline.
What is the SMILES notation for 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline?
The canonical SMILES for 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline is C1=CC(c2c(-c3ccccc3)cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6ccc7c(n6)C=CCC7)cc5)c5ccccc45)c3)c(-c3ccccc3)c2-c2ccccc2)=CCC1.
What is the InChIKey of 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline?
The InChIKey is AVQTYWKSTGPGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N/c1-5-20-44(21-6-1)57-43-58(64(48-25-9-3-10-26-48)65(49-27-11-4-12-28-49)63(57)47-23-7-2-8-24-47)51-29-19-30-52(42-51)62-55-33-16-14-31-53(55)61(54-32-15-17-34-56(54)62)50-38-36-46(37-39-50)60-41-40-45-22-13-18-35-59(45)66-60/h1,3-7,9-12,14-21,23-43H,2,8,13,22H2.
What are the key properties of 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline?
2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline has a molecular weight of 842.10 g/mol, XLogP of 17.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,5-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]-5,6-dihydroquinoline is sourced from PubChem (CID 139394599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).