2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide

C35H56N2O2 — CID 174173464

IUPAC2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide
SMILESCC(C)C1CCC(c2cc(C(N)=O)c(C3CCC(C(C)C)CC3)c(C(N)=O)c2C2CCC(C(C)C)CC2)CC1
InChIInChI=1S/C35H56N2O2/c1-20(2)23-7-13-26(14-8-23)29-19-30(34(36)38)32(28-17-11-25(12-18-28)22(5)6)33(35(37)39)31(29)27-15-9-24(10-16-27)21(3)4/h19-28H,7-18H2,1-6H3,(H2,36,38)(H2,37,39)
InChIKeyHXVXDHVLFHWZDL-UHFFFAOYSA-N
MW536.85 g/mol
LogP8.67
Rot. Bonds8

About 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide

2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide (PubChem CID 174173464) has the molecular formula C35H56N2O2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide
PubChem CID174173464
Molecular FormulaC35H56N2O2
Molecular Weight536.85 g/mol
Exact Mass536.43
IUPAC Name2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide
SMILESCC(C)C1CCC(c2cc(C(N)=O)c(C3CCC(C(C)C)CC3)c(C(N)=O)c2C2CCC(C(C)C)CC2)CC1
InChIInChI=1S/C35H56N2O2/c1-20(2)23-7-13-26(14-8-23)29-19-30(34(36)38)32(28-17-11-25(12-18-28)22(5)6)33(35(37)39)31(29)27-15-9-24(10-16-27)21(3)4/h19-28H,7-18H2,1-6H3,(H2,36,38)(H2,37,39)
InChIKeyHXVXDHVLFHWZDL-UHFFFAOYSA-N
XLogP8.67
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
The IUPAC name of 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide (CID 174173464) is 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide is CC(C)C1CCC(c2cc(C(N)=O)c(C3CCC(C(C)C)CC3)c(C(N)=O)c2C2CCC(C(C)C)CC2)CC1.
What is the InChIKey of 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
The InChIKey is HXVXDHVLFHWZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O2/c1-20(2)23-7-13-26(14-8-23)29-19-30(34(36)38)32(28-17-11-25(12-18-28)22(5)6)33(35(37)39)31(29)27-15-9-24(10-16-27)21(3)4/h19-28H,7-18H2,1-6H3,(H2,36,38)(H2,37,39).
What are the key properties of 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide has a molecular weight of 536.85 g/mol, XLogP of 8.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(4-propan-2-ylcyclohexyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 174173464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).