1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene

C48H34 — CID 144601470

IUPAC1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene
SMILESCc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c(C)cc1C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34
InChIInChI=1S/C48H34/c1-29-28-44(30(2)27-43(29)36-25-23-34-22-21-32-13-9-14-33-24-26-42(36)46(34)45(32)33)48-40-18-7-5-16-38(40)47(39-17-6-8-19-41(39)48)37-20-10-12-31-11-3-4-15-35(31)37/h3-28,45-46H,1-2H3
InChIKeyCCUUFDVWAZTAQH-UHFFFAOYSA-N
MW610.80 g/mol
LogP12.59
Rot. Bonds3

About 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene

1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene (PubChem CID 144601470) has the molecular formula C48H34 and a molecular weight of 610.80 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene.

Molecular Properties

Compound Name1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene
PubChem CID144601470
Molecular FormulaC48H34
Molecular Weight610.80 g/mol
Exact Mass610.27
IUPAC Name1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene
SMILESCc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c(C)cc1C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34
InChIInChI=1S/C48H34/c1-29-28-44(30(2)27-43(29)36-25-23-34-22-21-32-13-9-14-33-24-26-42(36)46(34)45(32)33)48-40-18-7-5-16-38(40)47(39-17-6-8-19-41(39)48)37-20-10-12-31-11-3-4-15-35(31)37/h3-28,45-46H,1-2H3
InChIKeyCCUUFDVWAZTAQH-UHFFFAOYSA-N
XLogP12.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 512.59
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

12-(10b,10c-dihydropyren-1-yl)-24-naphthalen-1-ylhexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(24),2(11),3,5,7,9,12,14(23),15,17,19,21-dodecaene
CID 123984865
4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene
CID 129176543
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
1,3-dimethyl-2-naphthalen-1-ylphenanthrene
CID 15440758
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-diphenyl-pyren-1-ylsilane
CID 123597611
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
CID 58895436
2-methylanthracene;9-methylanthracene;1-methyl-10b,10c-dihydropyrene;4-methylbenzo[a]anthracene;5-methylbenzo[a]anthracene;2-methyl-6,12-dihydroindeno[1,2-b]fluorene;1-methyl-3,5-diphenylbenzene;2-methyl-9H-fluorene;1-methylnaphthalene;2-methylnaphthalene;3-methylphenanthrene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene
CID 159686448
8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 123644707
1,10-dinaphthalen-1-ylanthracene
CID 58645117
2,3-dimethyl-1-naphthalen-1-ylnaphthalene
CID 54572329

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene?
The IUPAC name of 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene (CID 144601470) is 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene.
What is the SMILES notation for 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene?
The canonical SMILES for 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene is Cc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c(C)cc1C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34.
What is the InChIKey of 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene?
The InChIKey is CCUUFDVWAZTAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34/c1-29-28-44(30(2)27-43(29)36-25-23-34-22-21-32-13-9-14-33-24-26-42(36)46(34)45(32)33)48-40-18-7-5-16-38(40)47(39-17-6-8-19-41(39)48)37-20-10-12-31-11-3-4-15-35(31)37/h3-28,45-46H,1-2H3.
What are the key properties of 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene?
1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene has a molecular weight of 610.80 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10b,10c-dihydropyrene is sourced from PubChem (CID 144601470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).