4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline

C27H18N2 — CID 140693665

IUPAC4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nccc4c3ccc3ccccc34)cc2C)c1
InChIInChI=1S/C27H18N2/c1-18-16-21(11-12-23(18)20-7-5-8-22(17-20)28-2)27-26-13-10-19-6-3-4-9-24(19)25(26)14-15-29-27/h3-17H,1H3
InChIKeyREZLSOSASKSZRS-UHFFFAOYSA-N
MW370.46 g/mol
LogP7.58
Rot. Bonds2

About 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline

4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline (PubChem CID 140693665) has the molecular formula C27H18N2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline.

Molecular Properties

Compound Name4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline
PubChem CID140693665
Molecular FormulaC27H18N2
Molecular Weight370.46 g/mol
Exact Mass370.15
IUPAC Name4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nccc4c3ccc3ccccc34)cc2C)c1
InChIInChI=1S/C27H18N2/c1-18-16-21(11-12-23(18)20-7-5-8-22(17-20)28-2)27-26-13-10-19-6-3-4-9-24(19)25(26)14-15-29-27/h3-17H,1H3
InChIKeyREZLSOSASKSZRS-UHFFFAOYSA-N
XLogP7.58
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-isocyanophenyl)-4-methyl-3-phenylpyridine
CID 168821568
4-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848174
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
CID 157309790
2-(3-isocyanophenyl)-3-phenylpyridine
CID 168821758
4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
CID 171057150
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
2-[4-[8-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848189
2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 158503468
4-[4-[2-[3-[3-[3,5-bis[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-5-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylbenzo[f]isoquinoline
CID 139524685

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline?
The IUPAC name of 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline (CID 140693665) is 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline.
What is the SMILES notation for 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline?
The canonical SMILES for 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline is [C-]#[N+]c1cccc(-c2ccc(-c3nccc4c3ccc3ccccc34)cc2C)c1.
What is the InChIKey of 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline?
The InChIKey is REZLSOSASKSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2/c1-18-16-21(11-12-23(18)20-7-5-8-22(17-20)28-2)27-26-13-10-19-6-3-4-9-24(19)25(26)14-15-29-27/h3-17H,1H3.
What are the key properties of 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline?
4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline has a molecular weight of 370.46 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline is sourced from PubChem (CID 140693665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).