2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene

C52H36 — CID 59434520

IUPAC2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene
SMILESCc1ccc2c(c1)c(-c1cccc(-c3cccc4ccccc34)c1)cc1c3ccc(C)cc3c(-c3cccc(-c4cccc5ccccc45)c3)cc21
InChIInChI=1S/C52H36/c1-33-23-25-45-49(27-33)47(39-17-7-15-37(29-39)43-21-9-13-35-11-3-5-19-41(35)43)31-52-46-26-24-34(2)28-50(46)48(32-51(45)52)40-18-8-16-38(30-40)44-22-10-14-36-12-4-6-20-42(36)44/h3-32H,1-2H3
InChIKeyORZSYFCCFKIWEJ-UHFFFAOYSA-N
MW660.86 g/mol
LogP14.74
Rot. Bonds4

About 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene

2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene (PubChem CID 59434520) has the molecular formula C52H36 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene.

Molecular Properties

Compound Name2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene
PubChem CID59434520
Molecular FormulaC52H36
Molecular Weight660.86 g/mol
Exact Mass660.28
IUPAC Name2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene
SMILESCc1ccc2c(c1)c(-c1cccc(-c3cccc4ccccc34)c1)cc1c3ccc(C)cc3c(-c3cccc(-c4cccc5ccccc45)c3)cc21
InChIInChI=1S/C52H36/c1-33-23-25-45-49(27-33)47(39-17-7-15-37(29-39)43-21-9-13-35-11-3-5-19-41(35)43)31-52-46-26-24-34(2)28-50(46)48(32-51(45)52)40-18-8-16-38(30-40)44-22-10-14-36-12-4-6-20-42(36)44/h3-32H,1-2H3
InChIKeyORZSYFCCFKIWEJ-UHFFFAOYSA-N
XLogP14.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 514.74
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

9-[3,5-bis(3,6-dimethylphenanthren-9-yl)phenyl]-3,6-dimethylphenanthrene;1-[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene;1-[4-[3,5-bis(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 158936046
2-(3-methylphenyl)-6,12-dinaphthalen-1-ylchrysene;2-(4-methylphenyl)-6,12-dinaphthalen-1-ylchrysene;2-(4-methylphenyl)-6,12-dinaphthalen-2-ylchrysene
CID 161318804
7-methyl-5-[3-(3-naphthalen-1-ylphenyl)phenyl]benzo[a]anthracene
CID 123532546
9-[3,5-bis(3,6-dimethylphenanthren-9-yl)phenyl]-3,6-dimethylphenanthrene;9-[3,5-bis(3-methylphenanthren-9-yl)phenyl]-3-methylphenanthrene;1-[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene;1-[4-[3,5-bis(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene;1,4-dinaphthalen-2-ylnaphthalene;1,5-dinaphthalen-2-ylnaphthalene
CID 162097348
6-[4-(3-naphthalen-1-ylphenyl)phenyl]chrysene
CID 140792190
9,10-dimethyl-3-naphthalen-1-ylphenanthrene
CID 158591349
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1-(3-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;2-[3-[3-(3-methylphenyl)phenyl]phenyl]naphthalene
CID 158274717
6-naphthalen-2-yl-12-(4-naphthalen-1-ylphenyl)-2,8-diphenylchrysene
CID 59399019
2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 174232925

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene?
The IUPAC name of 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene (CID 59434520) is 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene.
What is the SMILES notation for 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene?
The canonical SMILES for 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene is Cc1ccc2c(c1)c(-c1cccc(-c3cccc4ccccc34)c1)cc1c3ccc(C)cc3c(-c3cccc(-c4cccc5ccccc45)c3)cc21.
What is the InChIKey of 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene?
The InChIKey is ORZSYFCCFKIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36/c1-33-23-25-45-49(27-33)47(39-17-7-15-37(29-39)43-21-9-13-35-11-3-5-19-41(35)43)31-52-46-26-24-34(2)28-50(46)48(32-51(45)52)40-18-8-16-38(30-40)44-22-10-14-36-12-4-6-20-42(36)44/h3-32H,1-2H3.
What are the key properties of 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene?
2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene has a molecular weight of 660.86 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-6,12-bis(3-naphthalen-1-ylphenyl)chrysene is sourced from PubChem (CID 59434520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).