7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline

C65H45N — CID 139394616

IUPAC7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline
SMILESC1=CC(c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7cccnc7c6)c6ccccc56)cc4)cc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)=CCC1
InChIInChI=1S/C65H45N/c1-5-18-46(19-6-1)58-43-59(64(50-22-9-3-10-23-50)65(51-24-11-4-12-25-51)63(58)49-20-7-2-8-21-49)47-35-31-44(32-36-47)45-33-38-52(39-34-45)61-54-27-13-15-29-56(54)62(57-30-16-14-28-55(57)61)53-40-37-48-26-17-41-66-60(48)42-53/h2-5,7-43H,1,6H2
InChIKeyUIRSUUDLJUGXOS-UHFFFAOYSA-N
MW840.08 g/mol
LogP17.94
Rot. Bonds8

About 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline

7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline (PubChem CID 139394616) has the molecular formula C65H45N and a molecular weight of 840.08 g/mol. Its IUPAC name is 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline.

Molecular Properties

Compound Name7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline
PubChem CID139394616
Molecular FormulaC65H45N
Molecular Weight840.08 g/mol
Exact Mass839.36
IUPAC Name7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline
SMILESC1=CC(c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7cccnc7c6)c6ccccc56)cc4)cc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)=CCC1
InChIInChI=1S/C65H45N/c1-5-18-46(19-6-1)58-43-59(64(50-22-9-3-10-23-50)65(51-24-11-4-12-25-51)63(58)49-20-7-2-8-21-49)47-35-31-44(32-36-47)45-33-38-52(39-34-45)61-54-27-13-15-29-56(54)62(57-30-16-14-28-55(57)61)53-40-37-48-26-17-41-66-60(48)42-53/h2-5,7-43H,1,6H2
InChIKeyUIRSUUDLJUGXOS-UHFFFAOYSA-N
XLogP17.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.08
LogP ≤ 517.94
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

7-(10-quinolin-7-ylanthracen-9-yl)quinoline
CID 167164576
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
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
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
8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 142621932
7-(10-phenyl-9-pyridin-3-ylfluoranthen-7-yl)quinoline
CID 59318982
1-tert-butyl-2-cyclohexa-1,5-dien-1-yl-5-(9,10-diphenylanthracen-2-yl)benzimidazole
CID 143119530
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
7-[10-[6-(10-quinolin-7-ylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]quinoline
CID 160581170
2-(1-cyclohexa-1,5-dien-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-[4-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 174304257
3-[10-(4-cyclohexa-1,5-dien-1-ylphenyl)anthracen-9-yl]benzimidazolo[1,2-a]quinoline
CID 175636623
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555

Frequently Asked Questions

What is the IUPAC name of 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline?
The IUPAC name of 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline (CID 139394616) is 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline.
What is the SMILES notation for 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline?
The canonical SMILES for 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline is C1=CC(c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7cccnc7c6)c6ccccc56)cc4)cc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)=CCC1.
What is the InChIKey of 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline?
The InChIKey is UIRSUUDLJUGXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45N/c1-5-18-46(19-6-1)58-43-59(64(50-22-9-3-10-23-50)65(51-24-11-4-12-25-51)63(58)49-20-7-2-8-21-49)47-35-31-44(32-36-47)45-33-38-52(39-34-45)61-54-27-13-15-29-56(54)62(57-30-16-14-28-55(57)61)53-40-37-48-26-17-41-66-60(48)42-53/h2-5,7-43H,1,6H2.
What are the key properties of 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline?
7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline has a molecular weight of 840.08 g/mol, XLogP of 17.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-[4-[4-(5-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylphenyl)phenyl]phenyl]anthracen-9-yl]quinoline is sourced from PubChem (CID 139394616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).