ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline

C50H62N2 — CID 142248109

IUPACethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline
SMILESC=C.C=CCCC(CCC)(CCCC1CCC(C#CC)(c2ccccc2)CC1)c1ccc(-c2cccc(C#N)c2)cc1.CNc1cc(C)cc(C)c1
InChIInChI=1S/C39H45N.C9H13N.C2H4/c1-4-7-26-38(24-5-2,37-20-18-34(19-21-37)35-15-11-13-33(30-35)31-40)27-12-14-32-22-28-39(25-6-3,29-23-32)36-16-9-8-10-17-36;1-7-4-8(2)6-9(5-7)10-3;1-2/h4,8-11,13,15-21,30,32H,1,5,7,12,14,22-24,26-29H2,2-3H3;4-6,10H,1-3H3;1-2H2
InChIKeyOWISUEILLYOCRH-UHFFFAOYSA-N
MW691.06 g/mol
LogP13.70
Rot. Bonds13

About ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline

ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline (PubChem CID 142248109) has the molecular formula C50H62N2 and a molecular weight of 691.06 g/mol. Its IUPAC name is ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline.

Molecular Properties

Compound Nameethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline
PubChem CID142248109
Molecular FormulaC50H62N2
Molecular Weight691.06 g/mol
Exact Mass690.49
IUPAC Nameethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline
SMILESC=C.C=CCCC(CCC)(CCCC1CCC(C#CC)(c2ccccc2)CC1)c1ccc(-c2cccc(C#N)c2)cc1.CNc1cc(C)cc(C)c1
InChIInChI=1S/C39H45N.C9H13N.C2H4/c1-4-7-26-38(24-5-2,37-20-18-34(19-21-37)35-15-11-13-33(30-35)31-40)27-12-14-32-22-28-39(25-6-3,29-23-32)36-16-9-8-10-17-36;1-7-4-8(2)6-9(5-7)10-3;1-2/h4,8-11,13,15-21,30,32H,1,5,7,12,14,22-24,26-29H2,2-3H3;4-6,10H,1-3H3;1-2H2
InChIKeyOWISUEILLYOCRH-UHFFFAOYSA-N
XLogP13.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.06
LogP ≤ 513.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline?
The IUPAC name of ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline (CID 142248109) is ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline.
What is the SMILES notation for ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline?
The canonical SMILES for ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline is C=C.C=CCCC(CCC)(CCCC1CCC(C#CC)(c2ccccc2)CC1)c1ccc(-c2cccc(C#N)c2)cc1.CNc1cc(C)cc(C)c1.
What is the InChIKey of ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline?
The InChIKey is OWISUEILLYOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N.C9H13N.C2H4/c1-4-7-26-38(24-5-2,37-20-18-34(19-21-37)35-15-11-13-33(30-35)31-40)27-12-14-32-22-28-39(25-6-3,29-23-32)36-16-9-8-10-17-36;1-7-4-8(2)6-9(5-7)10-3;1-2/h4,8-11,13,15-21,30,32H,1,5,7,12,14,22-24,26-29H2,2-3H3;4-6,10H,1-3H3;1-2H2.
What are the key properties of ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline?
ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline has a molecular weight of 691.06 g/mol, XLogP of 13.70, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline is sourced from PubChem (CID 142248109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).