8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline

C35H22F3N — CID 177091528

IUPAC8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
SMILESCc1ccc(-c2ccc3c(ccc4c5ccnc(-c6cc(C(F)(F)F)c7ccccc7c6)c5ccc34)c2)cc1
InChIInChI=1S/C35H22F3N/c1-21-6-8-22(9-7-21)23-10-12-27-25(18-23)11-13-30-29(27)14-15-32-31(30)16-17-39-34(32)26-19-24-4-2-3-5-28(24)33(20-26)35(36,37)38/h2-20H,1H3
InChIKeyQQRDTUPROGKCPU-UHFFFAOYSA-N
MW513.56 g/mol
LogP10.36
Rot. Bonds2

About 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline

8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline (PubChem CID 177091528) has the molecular formula C35H22F3N and a molecular weight of 513.56 g/mol. Its IUPAC name is 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
PubChem CID177091528
Molecular FormulaC35H22F3N
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Name8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
SMILESCc1ccc(-c2ccc3c(ccc4c5ccnc(-c6cc(C(F)(F)F)c7ccccc7c6)c5ccc34)c2)cc1
InChIInChI=1S/C35H22F3N/c1-21-6-8-22(9-7-21)23-10-12-27-25(18-23)11-13-30-29(27)14-15-32-31(30)16-17-39-34(32)26-19-24-4-2-3-5-28(24)33(20-26)35(36,37)38/h2-20H,1H3
InChIKeyQQRDTUPROGKCPU-UHFFFAOYSA-N
XLogP10.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 510.36
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

trimethyl-[4-[1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinolin-8-yl]phenyl]silane
CID 177091525
8-fluoro-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091467
4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline
CID 170520724
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
4-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
CID 157309790
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine
CID 176751480
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline?
The IUPAC name of 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline (CID 177091528) is 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline.
What is the SMILES notation for 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline?
The canonical SMILES for 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline is Cc1ccc(-c2ccc3c(ccc4c5ccnc(-c6cc(C(F)(F)F)c7ccccc7c6)c5ccc34)c2)cc1.
What is the InChIKey of 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline?
The InChIKey is QQRDTUPROGKCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F3N/c1-21-6-8-22(9-7-21)23-10-12-27-25(18-23)11-13-30-29(27)14-15-32-31(30)16-17-39-34(32)26-19-24-4-2-3-5-28(24)33(20-26)35(36,37)38/h2-20H,1H3.
What are the key properties of 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline?
8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline has a molecular weight of 513.56 g/mol, XLogP of 10.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline is sourced from PubChem (CID 177091528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).