1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline

C35H37N — CID 156667190

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
SMILESCC1(C)CCC(c2cccc3c2ccc2ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c23)CC1
InChIInChI=1S/C35H37N/c1-34(2,3)31-22-26(21-25-9-6-7-10-28(25)31)33-32-24(17-20-36-33)13-14-29-27(11-8-12-30(29)32)23-15-18-35(4,5)19-16-23/h6-14,17,20-23H,15-16,18-19H2,1-5H3
InChIKeyONHYAUDHYCHCHY-UHFFFAOYSA-N
MW471.69 g/mol
LogP10.19
Rot. Bonds2

About 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline

1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline (PubChem CID 156667190) has the molecular formula C35H37N and a molecular weight of 471.69 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
PubChem CID156667190
Molecular FormulaC35H37N
Molecular Weight471.69 g/mol
Exact Mass471.29
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
SMILESCC1(C)CCC(c2cccc3c2ccc2ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c23)CC1
InChIInChI=1S/C35H37N/c1-34(2,3)31-22-26(21-25-9-6-7-10-28(25)31)33-32-24(17-20-36-33)13-14-29-27(11-8-12-30(29)32)23-15-18-35(4,5)19-16-23/h6-14,17,20-23H,15-16,18-19H2,1-5H3
InChIKeyONHYAUDHYCHCHY-UHFFFAOYSA-N
XLogP10.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 510.19
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

1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzofuro[2,3-c]pyridine
CID 168852909
[6-(4-tert-butylnaphthalen-2-yl)-4-(4,4-dimethylcyclohexyl)-3-pyridinyl]-trimethylsilane
CID 177122780
1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
CID 156667178
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol
CID 170678545
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 169302104
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridine
CID 171764358
1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 164783288
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline (CID 156667190) is 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline is CC1(C)CCC(c2cccc3c2ccc2ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c23)CC1.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline?
The InChIKey is ONHYAUDHYCHCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N/c1-34(2,3)31-22-26(21-25-9-6-7-10-28(25)31)33-32-24(17-20-36-33)13-14-29-27(11-8-12-30(29)32)23-15-18-35(4,5)19-16-23/h6-14,17,20-23H,15-16,18-19H2,1-5H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline?
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline has a molecular weight of 471.69 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline is sourced from PubChem (CID 156667190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).