1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline

C30H21N — CID 166440362

IUPAC1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline
SMILESCc1ccc(-c2ccc3ccccc3c2-c2nccc3ccc4ccccc4c23)cc1
InChIInChI=1S/C30H21N/c1-20-10-12-23(13-11-20)27-17-16-22-7-3-5-9-26(22)29(27)30-28-24(18-19-31-30)15-14-21-6-2-4-8-25(21)28/h2-19H,1H3
InChIKeyPVTZDQNXZAVBOR-UHFFFAOYSA-N
MW395.51 g/mol
LogP8.18
Rot. Bonds2

About 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline

1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline (PubChem CID 166440362) has the molecular formula C30H21N and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline
PubChem CID166440362
Molecular FormulaC30H21N
Molecular Weight395.51 g/mol
Exact Mass395.17
IUPAC Name1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline
SMILESCc1ccc(-c2ccc3ccccc3c2-c2nccc3ccc4ccccc4c23)cc1
InChIInChI=1S/C30H21N/c1-20-10-12-23(13-11-20)27-17-16-22-7-3-5-9-26(22)29(27)30-28-24(18-19-31-30)15-14-21-6-2-4-8-25(21)28/h2-19H,1H3
InChIKeyPVTZDQNXZAVBOR-UHFFFAOYSA-N
XLogP8.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[1-(4-methylphenyl)naphthalen-2-yl]triphenylene
CID 142592981
1-[4-(4-fluoranthen-3-ylphenyl)phenyl]isoquinoline
CID 144968144
1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline
CID 140842090
2-naphthalen-2-yl-1-(2-naphthalen-2-ylnaphthalen-1-yl)naphthalene
CID 10744186
N-(1-isoquinolin-1-ylnaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 72724173
1-(2-methylnaphthalen-1-yl)-2-phenylnaphthalene
CID 11739441
1,2-diphenylnaphthalene
CID 11208267
1-[2-(4-methylphenyl)naphthalen-1-yl]-3-(1,10-phenanthrolin-2-yl)naphthalen-2-ol
CID 139185543
1-(2,4-dimethylphenoxy)benzo[h]isoquinoline
CID 153460940
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
1-(2-methylphenyl)-2-phenylnaphthalene
CID 101418577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline?
The IUPAC name of 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline (CID 166440362) is 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline.
What is the SMILES notation for 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline?
The canonical SMILES for 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline is Cc1ccc(-c2ccc3ccccc3c2-c2nccc3ccc4ccccc4c23)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline?
The InChIKey is PVTZDQNXZAVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N/c1-20-10-12-23(13-11-20)27-17-16-22-7-3-5-9-26(22)29(27)30-28-24(18-19-31-30)15-14-21-6-2-4-8-25(21)28/h2-19H,1H3.
What are the key properties of 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline?
1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline has a molecular weight of 395.51 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline is sourced from PubChem (CID 166440362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).