8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene

C54H36 — CID 123379896

IUPAC8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(C4=c5ccc6ccc(-c7c8ccccc8cc8ccccc78)c7ccc(c5c67)CC4)cc3)c2)cc1
InChIInChI=1S/C54H36/c1-3-11-35(12-4-1)43-32-44(36-13-5-2-6-14-36)34-45(33-43)37-19-21-38(22-20-37)46-27-23-39-25-29-50-51(30-26-40-24-28-49(46)52(39)53(40)50)54-47-17-9-7-15-41(47)31-42-16-8-10-18-48(42)54/h1-22,24-26,28-34H,23,27H2
InChIKeyNSRWNGHCKHRRTJ-UHFFFAOYSA-N
MW684.88 g/mol
LogP13.83
Rot. Bonds5

About 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene

8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene (PubChem CID 123379896) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene.

Molecular Properties

Compound Name8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene
PubChem CID123379896
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(C4=c5ccc6ccc(-c7c8ccccc8cc8ccccc78)c7ccc(c5c67)CC4)cc3)c2)cc1
InChIInChI=1S/C54H36/c1-3-11-35(12-4-1)43-32-44(36-13-5-2-6-14-36)34-45(33-43)37-19-21-38(22-20-37)46-27-23-39-25-29-50-51(30-26-40-24-28-49(46)52(39)53(40)50)54-47-17-9-7-15-41(47)31-42-16-8-10-18-48(42)54/h1-22,24-26,28-34H,23,27H2
InChIKeyNSRWNGHCKHRRTJ-UHFFFAOYSA-N
XLogP13.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

8-(3,5-diphenylphenyl)-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene
CID 123460391
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 88556830
20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 155008989
3-(10-phenanthren-9-yl-2-phenylanthracen-9-yl)fluoranthene
CID 58323659
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459

Frequently Asked Questions

What is the IUPAC name of 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene?
The IUPAC name of 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene (CID 123379896) is 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene.
What is the SMILES notation for 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene?
The canonical SMILES for 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(C4=c5ccc6ccc(-c7c8ccccc8cc8ccccc78)c7ccc(c5c67)CC4)cc3)c2)cc1.
What is the InChIKey of 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene?
The InChIKey is NSRWNGHCKHRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36/c1-3-11-35(12-4-1)43-32-44(36-13-5-2-6-14-36)34-45(33-43)37-19-21-38(22-20-37)46-27-23-39-25-29-50-51(30-26-40-24-28-49(46)52(39)53(40)50)54-47-17-9-7-15-41(47)31-42-16-8-10-18-48(42)54/h1-22,24-26,28-34H,23,27H2.
What are the key properties of 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene?
8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene has a molecular weight of 684.88 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anthracen-9-yl-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene is sourced from PubChem (CID 123379896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).