5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol

C46H37N3O3 — CID 177271294

About 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol

5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol (PubChem CID 177271294) has the molecular formula C46H37N3O3 and a molecular weight of 679.82 g/mol. Its IUPAC name is 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol.

Molecular Properties

• Compound Name: 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol
• PubChem CID: 177271294
• Molecular Formula: C46H37N3O3
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.28
• IUPAC Name: 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc2c4c(O)c(C(C)(C)C)cc5oc6ccc7occ(c7c6c54)n32)c1
• InChI: InChI=1S/C46H37N3O3/c1-45(2,3)29-20-27(19-28(21-29)32-22-26(17-18-47-32)25-11-8-7-9-12-25)30-13-10-14-33-42(30)48-44-41-40-37(23-31(43(41)50)46(4,5)6)52-36-16-15-35-38(39(36)40)34(24-51-35)49(33)44/h7-24,50H,1-6H3
• InChIKey: WNMQYILRIXSBDB-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 76.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol?

The IUPAC name of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol (CID 177271294) is 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol.

What is the SMILES notation for 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol?

The canonical SMILES for 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc2c4c(O)c(C(C)(C)C)cc5oc6ccc7occ(c7c6c54)n32)c1.

What is the InChIKey of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol?

The InChIKey is WNMQYILRIXSBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3O3/c1-45(2,3)29-20-27(19-28(21-29)32-22-26(17-18-47-32)25-11-8-7-9-12-25)30-13-10-14-33-42(30)48-44-41-40-37(23-31(43(41)50)46(4,5)6)52-36-16-15-35-38(39(36)40)34(24-51-35)49(33)44/h7-24,50H,1-6H3.

What are the key properties of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol?

5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol has a molecular weight of 679.82 g/mol, XLogP of 12.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol is sourced from PubChem (CID 177271294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).