21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine

C76H59F2N3O3 — CID 164840308

About 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine

21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine (PubChem CID 164840308) has the molecular formula C76H59F2N3O3 and a molecular weight of 1100.32 g/mol. Its IUPAC name is 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine.

Molecular Properties

• Compound Name: 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine
• PubChem CID: 164840308
• Molecular Formula: C76H59F2N3O3
• Molecular Weight: 1100.32 g/mol
• Exact Mass: 1099.45
• IUPAC Name: 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)oc1ccc(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc5cc6c7cc(C(C)(C)C)cc8c9ccc(N(c%10ccc(F)cc%10)c%10ccc%11oc%12cc(C(C)(C)C)ccc%12c%11c%10)cc9n(c6cc5cc34)c87)cc12
• InChI: InChI=1S/C76H59F2N3O3/c1-74(2,3)44-10-24-56-61-38-51(22-28-67(61)82-70(56)36-44)79(49-16-12-47(77)13-17-49)53-20-26-55-63-34-46(76(7,8)9)35-64-59-30-43-33-69-60(31-42(43)32-65(59)81(73(63)64)66(55)40-53)58-27-21-54(41-72(58)84-69)80(50-18-14-48(78)15-19-50)52-23-29-68-62(39-52)57-25-11-45(75(4,5)6)37-71(57)83-68/h10-41H,1-9H3
• InChIKey: SOHLGKRHHDODFG-UHFFFAOYSA-N
• XLogP: 22.80
• TPSA: 50.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.32
LogP ≤ 5	22.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine?

The IUPAC name of 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine (CID 164840308) is 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine.

What is the SMILES notation for 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine?

The canonical SMILES for 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine is CC(C)(C)c1ccc2c(c1)oc1ccc(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc5cc6c7cc(C(C)(C)C)cc8c9ccc(N(c%10ccc(F)cc%10)c%10ccc%11oc%12cc(C(C)(C)C)ccc%12c%11c%10)cc9n(c6cc5cc34)c87)cc12.

What is the InChIKey of 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine?

The InChIKey is SOHLGKRHHDODFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H59F2N3O3/c1-74(2,3)44-10-24-56-61-38-51(22-28-67(61)82-70(56)36-44)79(49-16-12-47(77)13-17-49)53-20-26-55-63-34-46(76(7,8)9)35-64-59-30-43-33-69-60(31-42(43)32-65(59)81(73(63)64)66(55)40-53)58-27-21-54(41-72(58)84-69)80(50-18-14-48(78)15-19-50)52-23-29-68-62(39-52)57-25-11-45(75(4,5)6)37-71(57)83-68/h10-41H,1-9H3.

What are the key properties of 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine?

21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine has a molecular weight of 1100.32 g/mol, XLogP of 22.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine is sourced from PubChem (CID 164840308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).