1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene

C30H28 — CID 175241549

IUPAC1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
SMILESCc1ccc2ccccc2c1C.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C12H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9-7-8-11-5-3-4-6-12(11)10(9)2/h1,3,5,7,9-12H,2,4,6,8H2;3-8H,1-2H3
InChIKeyJQERPKNVFFRTMJ-UHFFFAOYSA-N
MW388.55 g/mol
LogP8.33
Rot. Bonds

About 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene

1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene (PubChem CID 175241549) has the molecular formula C30H28 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
PubChem CID175241549
Molecular FormulaC30H28
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC Name1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
SMILESCc1ccc2ccccc2c1C.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C12H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9-7-8-11-5-3-4-6-12(11)10(9)2/h1,3,5,7,9-12H,2,4,6,8H2;3-8H,1-2H3
InChIKeyJQERPKNVFFRTMJ-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 58.33
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene (CID 175241549) is 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene is Cc1ccc2ccccc2c1C.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene?
The InChIKey is JQERPKNVFFRTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C12H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9-7-8-11-5-3-4-6-12(11)10(9)2/h1,3,5,7,9-12H,2,4,6,8H2;3-8H,1-2H3.
What are the key properties of 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene?
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene has a molecular weight of 388.55 g/mol, XLogP of 8.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 175241549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).