1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene

C70H78N4O4 — CID 156599642

About 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene

1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene (PubChem CID 156599642) has the molecular formula C70H78N4O4 and a molecular weight of 1039.42 g/mol. Its IUPAC name is 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene.

Molecular Properties

• Compound Name: 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene
• PubChem CID: 156599642
• Molecular Formula: C70H78N4O4
• Molecular Weight: 1039.42 g/mol
• Exact Mass: 1038.60
• IUPAC Name: 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene
• SMILES: CC(C)(C)c1cc(CNC(=O)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2)cc(C(C)(C)C)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C37H42N2O2.C33H36N2O2/c1-36(2,3)31-21-26(22-32(23-31)37(4,5)6)24-38-34(40)29-17-19-30(20-18-29)35(41)39-25-33(27-13-9-7-10-14-27)28-15-11-8-12-16-28;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1/h7-23,33H,24-25H2,1-6H3,(H,38,40)(H,39,41);8-9,12-23H,1-7,10-11,24-25H2
• InChIKey: KQOOMWBZPCJBAI-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.42
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

The IUPAC name of 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene (CID 156599642) is 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene.

What is the SMILES notation for 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

The canonical SMILES for 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene is CC(C)(C)c1cc(CNC(=O)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2)cc(C(C)(C)C)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.

What is the InChIKey of 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

The InChIKey is KQOOMWBZPCJBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O2.C33H36N2O2/c1-36(2,3)31-21-26(22-32(23-31)37(4,5)6)24-38-34(40)29-17-19-30(20-18-29)35(41)39-25-33(27-13-9-7-10-14-27)28-15-11-8-12-16-28;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1/h7-23,33H,24-25H2,1-6H3,(H,38,40)(H,39,41);8-9,12-23H,1-7,10-11,24-25H2.

What are the key properties of 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene has a molecular weight of 1039.42 g/mol, XLogP of 15.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3,5-ditert-butylphenyl)methyl]-4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene is sourced from PubChem (CID 156599642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).