dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate

C68H75NO8 — CID 132918161

About dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate

dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate (PubChem CID 132918161) has the molecular formula C68H75NO8 and a molecular weight of 1034.35 g/mol. Its IUPAC name is dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate.

Molecular Properties

• Compound Name: dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
• PubChem CID: 132918161
• Molecular Formula: C68H75NO8
• Molecular Weight: 1034.35 g/mol
• Exact Mass: 1033.55
• IUPAC Name: dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
• SMILES: CCCCCCOC(=O)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(C(=O)OCCCCCC)c1c26)c53)C(=O)N(c1c(C(C)C)cccc1C(C)C)C4=O
• InChI: InChI=1S/C68H75NO8/c1-13-15-17-19-36-74-65(72)51-35-33-49-58-54(76-44-28-24-42(25-29-44)67(7,8)9)38-52-56-50(63(70)69(64(52)71)62-46(40(3)4)22-21-23-47(62)41(5)6)34-32-48(60(56)58)59-55(77-45-30-26-43(27-31-45)68(10,11)12)39-53(57(51)61(49)59)66(73)75-37-20-18-16-14-2/h21-35,38-41H,13-20,36-37H2,1-12H3
• InChIKey: ZISFXILBTPDPQV-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.35
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

The IUPAC name of dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate (CID 132918161) is dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate.

What is the SMILES notation for dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

The canonical SMILES for dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate is CCCCCCOC(=O)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(C(=O)OCCCCCC)c1c26)c53)C(=O)N(c1c(C(C)C)cccc1C(C)C)C4=O.

What is the InChIKey of dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

The InChIKey is ZISFXILBTPDPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75NO8/c1-13-15-17-19-36-74-65(72)51-35-33-49-58-54(76-44-28-24-42(25-29-44)67(7,8)9)38-52-56-50(63(70)69(64(52)71)62-46(40(3)4)22-21-23-47(62)41(5)6)34-32-48(60(56)58)59-55(77-45-30-26-43(27-31-45)68(10,11)12)39-53(57(51)61(49)59)66(73)75-37-20-18-16-14-2/h21-35,38-41H,13-20,36-37H2,1-12H3.

What are the key properties of dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate has a molecular weight of 1034.35 g/mol, XLogP of 18.44, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate is sourced from PubChem (CID 132918161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).