2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile

C46H48N2O2 — CID 90191690

IUPAC2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
SMILESCc1cccc(C(C)(C)Oc2ccc(C(C)(C)c3cccc(C(C)(C)c4ccc(Oc5cccc(C(C)(C)C)c5C#N)cc4)c3)cc2)c1C#N
InChIInChI=1S/C46H48N2O2/c1-31-14-11-18-41(38(31)29-47)46(9,10)50-37-26-22-33(23-27-37)45(7,8)35-16-12-15-34(28-35)44(5,6)32-20-24-36(25-21-32)49-42-19-13-17-40(39(42)30-48)43(2,3)4/h11-28H,1-10H3
InChIKeyQENSWTVPJCKTCR-UHFFFAOYSA-N
MW660.90 g/mol
LogP11.79
Rot. Bonds9

About 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile

2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile (PubChem CID 90191690) has the molecular formula C46H48N2O2 and a molecular weight of 660.90 g/mol. Its IUPAC name is 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
PubChem CID90191690
Molecular FormulaC46H48N2O2
Molecular Weight660.90 g/mol
Exact Mass660.37
IUPAC Name2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
SMILESCc1cccc(C(C)(C)Oc2ccc(C(C)(C)c3cccc(C(C)(C)c4ccc(Oc5cccc(C(C)(C)C)c5C#N)cc4)c3)cc2)c1C#N
InChIInChI=1S/C46H48N2O2/c1-31-14-11-18-41(38(31)29-47)46(9,10)50-37-26-22-33(23-27-37)45(7,8)35-16-12-15-34(28-35)44(5,6)32-20-24-36(25-21-32)49-42-19-13-17-40(39(42)30-48)43(2,3)4/h11-28H,1-10H3
InChIKeyQENSWTVPJCKTCR-UHFFFAOYSA-N
XLogP11.79
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile with MolForge

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Related Compounds

4-(4-Cumylphenoxy)phthalonitrile
CID 371798
4-(4-Tert-butyl-phenoxy)-phthalonitrile
CID 853552
3H-Naphtho[2,1-b]pyran, 3,3-diphenyl-
CID 3104870
4,4'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))diphthalonitrile
CID 371799
4-(2',6'-Dimethylphenoxy)phthalonitrile
CID 952073
4-(Naphthalen-1-yloxy)benzonitrile
CID 29274750
4-(4-Phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
2-(4-Tert-butylphenoxy)benzonitrile
CID 16756904
4-(2,4-Di-tert-butylphenoxy)phthalonitrile
CID 371803
4-[[5,11,17,23,29,35-Hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]butanenitrile
CID 10898566
4-[[5,11,17,23,29,35,41,47-Octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile
CID 11040603
2-[3-(1-Adamantyl)-4-methoxyphenyl]benzonitrile
CID 162656472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile (CID 90191690) is 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile is Cc1cccc(C(C)(C)Oc2ccc(C(C)(C)c3cccc(C(C)(C)c4ccc(Oc5cccc(C(C)(C)C)c5C#N)cc4)c3)cc2)c1C#N.
What is the InChIKey of 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The InChIKey is QENSWTVPJCKTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O2/c1-31-14-11-18-41(38(31)29-47)46(9,10)50-37-26-22-33(23-27-37)45(7,8)35-16-12-15-34(28-35)44(5,6)32-20-24-36(25-21-32)49-42-19-13-17-40(39(42)30-48)43(2,3)4/h11-28H,1-10H3.
What are the key properties of 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile has a molecular weight of 660.90 g/mol, XLogP of 11.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile is sourced from PubChem (CID 90191690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).