7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol

C50H35N3O2 — CID 177294064

About 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol

7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol (PubChem CID 177294064) has the molecular formula C50H35N3O2 and a molecular weight of 709.85 g/mol. Its IUPAC name is 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol.

Molecular Properties

• Compound Name: 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol
• PubChem CID: 177294064
• Molecular Formula: C50H35N3O2
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.27
• IUPAC Name: 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2ccc3c4ccccc4c4cc5c(c(O)c4c3n2)c2cccc3c2n5-c2ccccc2O3)c1
• InChI: InChI=1S/C50H35N3O2/c1-50(2,3)33-25-31(24-32(26-33)40-27-30(22-23-51-40)29-12-5-4-6-13-29)39-21-20-36-34-14-7-8-15-35(34)38-28-42-45(49(54)46(38)47(36)52-39)37-16-11-19-44-48(37)53(42)41-17-9-10-18-43(41)55-44/h4-28,54H,1-3H3
• InChIKey: IROJBGZCEBTYRM-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol?

The IUPAC name of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol (CID 177294064) is 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol.

What is the SMILES notation for 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol?

The canonical SMILES for 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2ccc3c4ccccc4c4cc5c(c(O)c4c3n2)c2cccc3c2n5-c2ccccc2O3)c1.

What is the InChIKey of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol?

The InChIKey is IROJBGZCEBTYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O2/c1-50(2,3)33-25-31(24-32(26-33)40-27-30(22-23-51-40)29-12-5-4-6-13-29)39-21-20-36-34-14-7-8-15-35(34)38-28-42-45(49(54)46(38)47(36)52-39)37-16-11-19-44-48(37)53(42)41-17-9-10-18-43(41)55-44/h4-28,54H,1-3H3.

What are the key properties of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol?

7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol has a molecular weight of 709.85 g/mol, XLogP of 13.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-27-oxa-6,20-diazaoctacyclo[18.11.1.02,19.04,17.05,10.011,16.021,26.028,32]dotriaconta-1(32),2(19),3,5(10),6,8,11,13,15,17,21,23,25,28,30-pentadecaen-3-ol is sourced from PubChem (CID 177294064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).