(4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

C54H72N6O6 — CID 19746714

IUPAC(4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OC5CCC(C(C)(C)C)CC5)cc4)nc(Nc4ccc(C(=O)OC5CCC(C(C)(C)C)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C54H72N6O6/c1-52(2,3)37-16-28-43(29-17-37)64-46(61)34-10-22-40(23-11-34)55-49-58-50(56-41-24-12-35(13-25-41)47(62)65-44-30-18-38(19-31-44)53(4,5)6)60-51(59-49)57-42-26-14-36(15-27-42)48(63)66-45-32-20-39(21-33-45)54(7,8)9/h10-15,22-27,37-39,43-45H,16-21,28-33H2,1-9H3,(H3,55,56,57,58,59,60)
InChIKeyRQGUTEQJROVNKS-UHFFFAOYSA-N
MW901.21 g/mol
LogP13.39
Rot. Bonds12

About (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

(4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 19746714) has the molecular formula C54H72N6O6 and a molecular weight of 901.21 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID19746714
Molecular FormulaC54H72N6O6
Molecular Weight901.21 g/mol
Exact Mass900.55
IUPAC Name(4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OC5CCC(C(C)(C)C)CC5)cc4)nc(Nc4ccc(C(=O)OC5CCC(C(C)(C)C)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C54H72N6O6/c1-52(2,3)37-16-28-43(29-17-37)64-46(61)34-10-22-40(23-11-34)55-49-58-50(56-41-24-12-35(13-25-41)47(62)65-44-30-18-38(19-31-44)53(4,5)6)60-51(59-49)57-42-26-14-36(15-27-42)48(63)66-45-32-20-39(21-33-45)54(7,8)9/h10-15,22-27,37-39,43-45H,16-21,28-33H2,1-9H3,(H3,55,56,57,58,59,60)
InChIKeyRQGUTEQJROVNKS-UHFFFAOYSA-N
XLogP13.39
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.21
LogP ≤ 513.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 19746714) is (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is CC(C)(C)C1CCC(OC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OC5CCC(C(C)(C)C)CC5)cc4)nc(Nc4ccc(C(=O)OC5CCC(C(C)(C)C)CC5)cc4)n3)cc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is RQGUTEQJROVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N6O6/c1-52(2,3)37-16-28-43(29-17-37)64-46(61)34-10-22-40(23-11-34)55-49-58-50(56-41-24-12-35(13-25-41)47(62)65-44-30-18-38(19-31-44)53(4,5)6)60-51(59-49)57-42-26-14-36(15-27-42)48(63)66-45-32-20-39(21-33-45)54(7,8)9/h10-15,22-27,37-39,43-45H,16-21,28-33H2,1-9H3,(H3,55,56,57,58,59,60).
What are the key properties of (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
(4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 901.21 g/mol, XLogP of 13.39, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-[[4,6-bis[4-(4-tert-butylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 19746714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).