4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile

C217H287N7O7 — CID 173400090

IUPAC4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile
SMILESCCCCCCCC(=O)c1ccc(-c2ccc(C#N)cc2C2CCC(CCCCCCC)CC2)cc1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C34H47NO.C33H45NO.C32H43NO.C31H41NO.C30H39NO.C29H37NO.C28H35NO/c1-3-5-7-9-11-13-27-15-18-30(19-16-27)33-25-28(26-35)17-24-32(33)29-20-22-31(23-21-29)34(36)14-12-10-8-6-4-2;1-3-5-7-9-10-12-26-14-17-29(18-15-26)32-24-27(25-34)16-23-31(32)28-19-21-30(22-20-28)33(35)13-11-8-6-4-2;1-3-5-7-8-10-11-25-13-16-28(17-14-25)31-23-26(24-33)15-22-30(31)27-18-20-29(21-19-27)32(34)12-9-6-4-2;1-3-5-7-8-9-10-24-12-15-27(16-13-24)30-22-25(23-32)14-21-29(30)26-17-19-28(20-18-26)31(33)11-6-4-2;1-3-5-6-7-8-10-23-11-14-26(15-12-23)29-21-24(22-31)13-20-28(29)25-16-18-27(19-17-25)30(32)9-4-2;1-3-5-6-7-8-9-22-10-13-25(14-11-22)28-20-23(21-30)12-19-27(28)24-15-17-26(18-16-24)29(31)4-2;1-3-4-5-6-7-8-22-9-12-26(13-10-22)28-19-23(20-29)11-18-27(28)25-16-14-24(15-17-25)21(2)30/h17,20-25,27,30H,3-16,18-19H2,1-2H3;16,19-24,26,29H,3-15,17-18H2,1-2H3;15,18-23,25,28H,3-14,16-17H2,1-2H3;14,17-22,24,27H,3-13,15-16H2,1-2H3;13,16-21,23,26H,3-12,14-15H2,1-2H3;12,15-20,22,25H,3-11,13-14H2,1-2H3;11,14-19,22,26H,3-10,12-13H2,1-2H3
InChIKeyYQPYBYIWRKDLLU-UHFFFAOYSA-N
MW3105.72 g/mol
LogP64.63
Rot. Bonds84

About 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile

4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile (PubChem CID 173400090) has the molecular formula C217H287N7O7 and a molecular weight of 3105.72 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile
PubChem CID173400090
Molecular FormulaC217H287N7O7
Molecular Weight3105.72 g/mol
Exact Mass3103.23
IUPAC Name4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile
SMILESCCCCCCCC(=O)c1ccc(-c2ccc(C#N)cc2C2CCC(CCCCCCC)CC2)cc1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C34H47NO.C33H45NO.C32H43NO.C31H41NO.C30H39NO.C29H37NO.C28H35NO/c1-3-5-7-9-11-13-27-15-18-30(19-16-27)33-25-28(26-35)17-24-32(33)29-20-22-31(23-21-29)34(36)14-12-10-8-6-4-2;1-3-5-7-9-10-12-26-14-17-29(18-15-26)32-24-27(25-34)16-23-31(32)28-19-21-30(22-20-28)33(35)13-11-8-6-4-2;1-3-5-7-8-10-11-25-13-16-28(17-14-25)31-23-26(24-33)15-22-30(31)27-18-20-29(21-19-27)32(34)12-9-6-4-2;1-3-5-7-8-9-10-24-12-15-27(16-13-24)30-22-25(23-32)14-21-29(30)26-17-19-28(20-18-26)31(33)11-6-4-2;1-3-5-6-7-8-10-23-11-14-26(15-12-23)29-21-24(22-31)13-20-28(29)25-16-18-27(19-17-25)30(32)9-4-2;1-3-5-6-7-8-9-22-10-13-25(14-11-22)28-20-23(21-30)12-19-27(28)24-15-17-26(18-16-24)29(31)4-2;1-3-4-5-6-7-8-22-9-12-26(13-10-22)28-19-23(20-29)11-18-27(28)25-16-14-24(15-17-25)21(2)30/h17,20-25,27,30H,3-16,18-19H2,1-2H3;16,19-24,26,29H,3-15,17-18H2,1-2H3;15,18-23,25,28H,3-14,16-17H2,1-2H3;14,17-22,24,27H,3-13,15-16H2,1-2H3;13,16-21,23,26H,3-12,14-15H2,1-2H3;12,15-20,22,25H,3-11,13-14H2,1-2H3;11,14-19,22,26H,3-10,12-13H2,1-2H3
InChIKeyYQPYBYIWRKDLLU-UHFFFAOYSA-N
XLogP64.63
TPSA286.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds84
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003105.72
LogP ≤ 564.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile with MolForge

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Related Compounds

1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one
CID 19007965
4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 159861430
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
CID 22924554
CID 22924554
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile?
The IUPAC name of 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile (CID 173400090) is 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile.
What is the SMILES notation for 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile?
The canonical SMILES for 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile is CCCCCCCC(=O)c1ccc(-c2ccc(C#N)cc2C2CCC(CCCCCCC)CC2)cc1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(=O)CCCCCC)cc2)CC1.CCCCCCCC1CCC(c2cc(C#N)ccc2-c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile?
The InChIKey is YQPYBYIWRKDLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO.C33H45NO.C32H43NO.C31H41NO.C30H39NO.C29H37NO.C28H35NO/c1-3-5-7-9-11-13-27-15-18-30(19-16-27)33-25-28(26-35)17-24-32(33)29-20-22-31(23-21-29)34(36)14-12-10-8-6-4-2;1-3-5-7-9-10-12-26-14-17-29(18-15-26)32-24-27(25-34)16-23-31(32)28-19-21-30(22-20-28)33(35)13-11-8-6-4-2;1-3-5-7-8-10-11-25-13-16-28(17-14-25)31-23-26(24-33)15-22-30(31)27-18-20-29(21-19-27)32(34)12-9-6-4-2;1-3-5-7-8-9-10-24-12-15-27(16-13-24)30-22-25(23-32)14-21-29(30)26-17-19-28(20-18-26)31(33)11-6-4-2;1-3-5-6-7-8-10-23-11-14-26(15-12-23)29-21-24(22-31)13-20-28(29)25-16-18-27(19-17-25)30(32)9-4-2;1-3-5-6-7-8-9-22-10-13-25(14-11-22)28-20-23(21-30)12-19-27(28)24-15-17-26(18-16-24)29(31)4-2;1-3-4-5-6-7-8-22-9-12-26(13-10-22)28-19-23(20-29)11-18-27(28)25-16-14-24(15-17-25)21(2)30/h17,20-25,27,30H,3-16,18-19H2,1-2H3;16,19-24,26,29H,3-15,17-18H2,1-2H3;15,18-23,25,28H,3-14,16-17H2,1-2H3;14,17-22,24,27H,3-13,15-16H2,1-2H3;13,16-21,23,26H,3-12,14-15H2,1-2H3;12,15-20,22,25H,3-11,13-14H2,1-2H3;11,14-19,22,26H,3-10,12-13H2,1-2H3.
What are the key properties of 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile?
4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile has a molecular weight of 3105.72 g/mol, XLogP of 64.63, 84 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile is sourced from PubChem (CID 173400090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).