6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene

C46H54 — CID 123741523

IUPAC6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene
SMILESCCCCC(CC)Cc1cc(-c2cc3c4ccccc4c(C)cc3c3ccccc23)cc2c(CC(CC)CCCC)cc(C)cc12
InChIInChI=1S/C46H54/c1-7-11-17-33(9-3)26-35-23-31(5)24-42-36(27-34(10-4)18-12-8-2)28-37(29-43(35)42)44-30-46-39-20-14-13-19-38(39)32(6)25-45(46)41-22-16-15-21-40(41)44/h13-16,19-25,28-30,33-34H,7-12,17-18,26-27H2,1-6H3
InChIKeyQVZSFYACRLPFNO-UHFFFAOYSA-N
MW606.94 g/mol
LogP14.10
Rot. Bonds13

About 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene

6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene (PubChem CID 123741523) has the molecular formula C46H54 and a molecular weight of 606.94 g/mol. Its IUPAC name is 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene.

Molecular Properties

Compound Name6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene
PubChem CID123741523
Molecular FormulaC46H54
Molecular Weight606.94 g/mol
Exact Mass606.42
IUPAC Name6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene
SMILESCCCCC(CC)Cc1cc(-c2cc3c4ccccc4c(C)cc3c3ccccc23)cc2c(CC(CC)CCCC)cc(C)cc12
InChIInChI=1S/C46H54/c1-7-11-17-33(9-3)26-35-23-31(5)24-42-36(27-34(10-4)18-12-8-2)28-37(29-43(35)42)44-30-46-39-20-14-13-19-38(39)32(6)25-45(46)41-22-16-15-21-40(41)44/h13-16,19-25,28-30,33-34H,7-12,17-18,26-27H2,1-6H3
InChIKeyQVZSFYACRLPFNO-UHFFFAOYSA-N
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
3-[4,8-bis(2-ethylhexyl)-7-methylnaphthalen-2-yl]-1,5-bis(3,5-ditert-butylphenyl)-7-methylnaphthalene
CID 123153198
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
9-(2-ethylhexyl)-2-methyl-10-(4-methylphenyl)phenanthrene
CID 143125709
1,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylnaphthalene;1,5-dibutyl-3,7-dimethylnaphthalene;2,6-dimethyl-1-phenylnaphthalene;1-(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 157295897
1,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylnaphthalene;1,5-dibutyl-3,7-dimethylnaphthalene;2,6-dimethyl-1-phenylnaphthalene;1-(2-ethylhexyl)-3,7-dimethylnaphthalene;1,3,5,7-tetramethylnaphthalene;1,3,7-trimethylnaphthalene
CID 162154855
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
12-(2-ethylhexyl)-8,16-dimethylhexacyclo[11.10.1.02,7.09,24.014,23.017,22]tetracosa-1(24),2,4,6,8,12,14(23),15,17,19,21-undecaene;methane
CID 143323283
2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene
CID 143404763
2-(2-ethylhexyl)-8-methoxy-4,6-dimethylquinoline
CID 161412438
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile
CID 139677245

Frequently Asked Questions

What is the IUPAC name of 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene?
The IUPAC name of 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene (CID 123741523) is 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene.
What is the SMILES notation for 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene?
The canonical SMILES for 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene is CCCCC(CC)Cc1cc(-c2cc3c4ccccc4c(C)cc3c3ccccc23)cc2c(CC(CC)CCCC)cc(C)cc12.
What is the InChIKey of 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene?
The InChIKey is QVZSFYACRLPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54/c1-7-11-17-33(9-3)26-35-23-31(5)24-42-36(27-34(10-4)18-12-8-2)28-37(29-43(35)42)44-30-46-39-20-14-13-19-38(39)32(6)25-45(46)41-22-16-15-21-40(41)44/h13-16,19-25,28-30,33-34H,7-12,17-18,26-27H2,1-6H3.
What are the key properties of 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene?
6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene has a molecular weight of 606.94 g/mol, XLogP of 14.10, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene is sourced from PubChem (CID 123741523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).