11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine

C₆₈H₅₅N₃O₂ — CID 139573351

About 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine

11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine (PubChem CID 139573351) has the molecular formula C₆₈H₅₅N₃O₂ and a molecular weight of 946.21 g/mol. Its IUPAC name is 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine.

Molecular Properties

• Compound Name: 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
• PubChem CID: 139573351
• Molecular Formula: C₆₈H₅₅N₃O₂
• Molecular Weight: 946.21 g/mol
• Exact Mass: 945.43
• IUPAC Name: 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
• SMILES: CC(C)c1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c6ccc(N(c7ccccc7)c7cccc8c7oc7c(C(C)C)cccc78)cc6n6c7cc(C(C)(C)C)ccc7c(c4c3)c56)cccc12
• InChI: InChI=1S/C68H55N3O2/c1-40(2)48-22-14-24-51-53-26-16-28-58(66(53)72-64(48)51)69(44-18-10-8-11-19-44)46-32-30-42-36-57-50-35-33-47(39-61(50)71-60-37-43(68(5,6)7)31-34-55(60)62(63(57)71)56(42)38-46)70(45-20-12-9-13-21-45)59-29-17-27-54-52-25-15-23-49(41(3)4)65(52)73-67(54)59/h8-41H,1-7H3
• InChIKey: MEMOFJXYGSZENH-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 37.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.21
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

The IUPAC name of 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine (CID 139573351) is 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine.

What is the SMILES notation for 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

The canonical SMILES for 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine is CC(C)c1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c6ccc(N(c7ccccc7)c7cccc8c7oc7c(C(C)C)cccc78)cc6n6c7cc(C(C)(C)C)ccc7c(c4c3)c56)cccc12.

What is the InChIKey of 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

The InChIKey is MEMOFJXYGSZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55N3O2/c1-40(2)48-22-14-24-51-53-26-16-28-58(66(53)72-64(48)51)69(44-18-10-8-11-19-44)46-32-30-42-36-57-50-35-33-47(39-61(50)71-60-37-43(68(5,6)7)31-34-55(60)62(63(57)71)56(42)38-46)70(45-20-12-9-13-21-45)59-29-17-27-54-52-25-15-23-49(41(3)4)65(52)73-67(54)59/h8-41H,1-7H3.

What are the key properties of 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine has a molecular weight of 946.21 g/mol, XLogP of 20.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine is sourced from PubChem (CID 139573351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139573351 — identifiers, structure, computed properties (public domain)

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