2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene

C48H36 — CID 164992833

IUPAC2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
SMILESCc1ccc2c(ccc3cc4c(ccc5cc(C)ccc54)cc32)c1.Cc1ccc2ccc3cc4c(ccc5ccc(C)cc54)cc3c2c1
InChIInChI=1S/2C24H18/c1-15-3-9-21-17(11-15)5-7-19-14-24-20(13-23(19)21)8-6-18-12-16(2)4-10-22(18)24;1-15-3-5-17-7-9-19-14-24-20(13-23(19)21(17)11-15)10-8-18-6-4-16(2)12-22(18)24/h2*3-14H,1-2H3
InChIKeyHCNPZZCXXPTFPE-UHFFFAOYSA-N
MW612.82 g/mol
LogP13.83
Rot. Bonds

About 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene

2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene (PubChem CID 164992833) has the molecular formula C48H36 and a molecular weight of 612.82 g/mol. Its IUPAC name is 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene.

Molecular Properties

Compound Name2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
PubChem CID164992833
Molecular FormulaC48H36
Molecular Weight612.82 g/mol
Exact Mass612.28
IUPAC Name2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
SMILESCc1ccc2c(ccc3cc4c(ccc5cc(C)ccc54)cc32)c1.Cc1ccc2ccc3cc4c(ccc5ccc(C)cc54)cc3c2c1
InChIInChI=1S/2C24H18/c1-15-3-9-21-17(11-15)5-7-19-14-24-20(13-23(19)21)8-6-18-12-16(2)4-10-22(18)24;1-15-3-5-17-7-9-19-14-24-20(13-23(19)21(17)11-15)10-8-18-6-4-16(2)12-22(18)24/h2*3-14H,1-2H3
InChIKeyHCNPZZCXXPTFPE-UHFFFAOYSA-N
XLogP13.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
2,7-dimethylphenanthrene;ethane
CID 91503011
6-bromo-2-methylphenanthrene
CID 15159136
10-methyl-3-(trifluoromethyl)naphtho[1,2-b]phenanthrene
CID 58426666
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
2-ethyl-7-methylphenanthrene
CID 59758331
2,9-dimethylpicene
CID 15509
1-fluoro-2,7-dimethylphenanthrene
CID 21032854
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
2,6-dimethylnaphthalene;propane
CID 142191183
1-ethyl-2,6-dimethylnaphthalene
CID 20601360
1,6-dimethylphenanthrene;ethane
CID 144939314

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene?
The IUPAC name of 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene (CID 164992833) is 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene.
What is the SMILES notation for 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene?
The canonical SMILES for 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene is Cc1ccc2c(ccc3cc4c(ccc5cc(C)ccc54)cc32)c1.Cc1ccc2ccc3cc4c(ccc5ccc(C)cc54)cc3c2c1.
What is the InChIKey of 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene?
The InChIKey is HCNPZZCXXPTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18/c1-15-3-9-21-17(11-15)5-7-19-14-24-20(13-23(19)21)8-6-18-12-16(2)4-10-22(18)24;1-15-3-5-17-7-9-19-14-24-20(13-23(19)21(17)11-15)10-8-18-6-4-16(2)12-22(18)24/h2*3-14H,1-2H3.
What are the key properties of 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene?
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene has a molecular weight of 612.82 g/mol, XLogP of 13.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene is sourced from PubChem (CID 164992833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).