9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline

C29H25N — CID 118566740

IUPAC9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc(-c5ccccc5)cc4)nccc3c2c1
InChIInChI=1S/C29H25N/c1-29(2,3)24-15-13-22-14-16-26-25(27(22)19-24)17-18-30-28(26)23-11-9-21(10-12-23)20-7-5-4-6-8-20/h4-19H,1-3H3
InChIKeyUMKZFVTXMXNCCR-UHFFFAOYSA-N
MW387.53 g/mol
LogP8.02
Rot. Bonds2

About 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline

9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline (PubChem CID 118566740) has the molecular formula C29H25N and a molecular weight of 387.53 g/mol. Its IUPAC name is 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline.

Molecular Properties

Compound Name9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
PubChem CID118566740
Molecular FormulaC29H25N
Molecular Weight387.53 g/mol
Exact Mass387.20
IUPAC Name9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc(-c5ccccc5)cc4)nccc3c2c1
InChIInChI=1S/C29H25N/c1-29(2,3)24-15-13-22-14-16-26-25(27(22)19-24)17-18-30-28(26)23-11-9-21(10-12-23)20-7-5-4-6-8-20/h4-19H,1-3H3
InChIKeyUMKZFVTXMXNCCR-UHFFFAOYSA-N
XLogP8.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 58.02
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

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
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
CID 157309790
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
CID 134191404
9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline
CID 159746331
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline?
The IUPAC name of 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline (CID 118566740) is 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline.
What is the SMILES notation for 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline?
The canonical SMILES for 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline is CC(C)(C)c1ccc2ccc3c(-c4ccc(-c5ccccc5)cc4)nccc3c2c1.
What is the InChIKey of 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline?
The InChIKey is UMKZFVTXMXNCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N/c1-29(2,3)24-15-13-22-14-16-26-25(27(22)19-24)17-18-30-28(26)23-11-9-21(10-12-23)20-7-5-4-6-8-20/h4-19H,1-3H3.
What are the key properties of 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline?
9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline has a molecular weight of 387.53 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline is sourced from PubChem (CID 118566740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).