1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene

C170H175FN4 — CID 158656637

IUPAC1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.CC(C)(C)c1ccc(-c2ccc3ccccc3c2)cc1.CC(C)(C)c1ccc(-c2cccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1-c1ccccc1.CC(C)(C)c1ccc(F)cc1.[C-]#[N+]c1cc(C#N)cc(C(C)(C)C)c1.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1
InChIInChI=1S/C24H22.C22H22.4C20H20.C12H12N2.2C11H13N.C10H13F/c1-24(2,3)19-14-12-17(13-15-19)23-16-18-8-4-5-9-20(18)21-10-6-7-11-22(21)23;1-22(2,3)21-15-14-19(17-10-6-4-7-11-17)16-20(21)18-12-8-5-9-13-18;2*1-20(2,3)17-13-11-16(12-14-17)19-10-6-8-15-7-4-5-9-18(15)19;1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-10-16(11-13-19)18-9-8-15-6-4-5-7-17(15)14-18;1-12(2,3)10-5-9(8-13)6-11(7-10)14-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8/h4-16H,1-3H3;4-16H,1-3H3;4*4-14H,1-3H3;5-7H,1-3H3;2*5-8H,1-3H3;4-7H,1-3H3
InChIKeyICFJCAKCISAVBA-UHFFFAOYSA-N
MW2293.30 g/mol
LogP50.09
Rot. Bonds7

About 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene

1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene (PubChem CID 158656637) has the molecular formula C170H175FN4 and a molecular weight of 2293.30 g/mol. Its IUPAC name is 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene.

Molecular Properties

Compound Name1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene
PubChem CID158656637
Molecular FormulaC170H175FN4
Molecular Weight2293.30 g/mol
Exact Mass2291.38
IUPAC Name1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.CC(C)(C)c1ccc(-c2ccc3ccccc3c2)cc1.CC(C)(C)c1ccc(-c2cccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1-c1ccccc1.CC(C)(C)c1ccc(F)cc1.[C-]#[N+]c1cc(C#N)cc(C(C)(C)C)c1.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1
InChIInChI=1S/C24H22.C22H22.4C20H20.C12H12N2.2C11H13N.C10H13F/c1-24(2,3)19-14-12-17(13-15-19)23-16-18-8-4-5-9-20(18)21-10-6-7-11-22(21)23;1-22(2,3)21-15-14-19(17-10-6-4-7-11-17)16-20(21)18-12-8-5-9-13-18;2*1-20(2,3)17-13-11-16(12-14-17)19-10-6-8-15-7-4-5-9-18(15)19;1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-10-16(11-13-19)18-9-8-15-6-4-5-7-17(15)14-18;1-12(2,3)10-5-9(8-13)6-11(7-10)14-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8/h4-16H,1-3H3;4-16H,1-3H3;4*4-14H,1-3H3;5-7H,1-3H3;2*5-8H,1-3H3;4-7H,1-3H3
InChIKeyICFJCAKCISAVBA-UHFFFAOYSA-N
XLogP50.09
TPSA36.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms175
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002293.30
LogP ≤ 550.09
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'}

Analyze 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene?
The IUPAC name of 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene (CID 158656637) is 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene.
What is the SMILES notation for 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene?
The canonical SMILES for 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene is CC(C)(C)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.CC(C)(C)c1ccc(-c2ccc3ccccc3c2)cc1.CC(C)(C)c1ccc(-c2cccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1-c1ccccc1.CC(C)(C)c1ccc(F)cc1.[C-]#[N+]c1cc(C#N)cc(C(C)(C)C)c1.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene?
The InChIKey is ICFJCAKCISAVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22.C22H22.4C20H20.C12H12N2.2C11H13N.C10H13F/c1-24(2,3)19-14-12-17(13-15-19)23-16-18-8-4-5-9-20(18)21-10-6-7-11-22(21)23;1-22(2,3)21-15-14-19(17-10-6-4-7-11-17)16-20(21)18-12-8-5-9-13-18;2*1-20(2,3)17-13-11-16(12-14-17)19-10-6-8-15-7-4-5-9-18(15)19;1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-10-16(11-13-19)18-9-8-15-6-4-5-7-17(15)14-18;1-12(2,3)10-5-9(8-13)6-11(7-10)14-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8/h4-16H,1-3H3;4-16H,1-3H3;4*4-14H,1-3H3;5-7H,1-3H3;2*5-8H,1-3H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene?
1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene has a molecular weight of 2293.30 g/mol, XLogP of 50.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene is sourced from PubChem (CID 158656637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).