7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol

C50H35N3O — CID 177294038

About 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol

7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol (PubChem CID 177294038) has the molecular formula C50H35N3O and a molecular weight of 693.85 g/mol. Its IUPAC name is 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol.

Molecular Properties

• Compound Name: 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol
• PubChem CID: 177294038
• Molecular Formula: C50H35N3O
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.28
• IUPAC Name: 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2ccc3c4ccccc4c4cc5c(c(O)c4c3n2)c2cccc3c4ccccc4n5c32)c1
• InChI: InChI=1S/C50H35N3O/c1-50(2,3)33-25-31(24-32(26-33)42-27-30(22-23-51-42)29-12-5-4-6-13-29)41-21-20-37-34-14-7-8-15-35(34)40-28-44-45(49(54)46(40)47(37)52-41)39-18-11-17-38-36-16-9-10-19-43(36)53(44)48(38)39/h4-28,54H,1-3H3
• InChIKey: LBDGUACEKCXILS-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 50.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol?

The IUPAC name of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol (CID 177294038) is 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol.

What is the SMILES notation for 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol?

The canonical SMILES for 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2ccc3c4ccccc4c4cc5c(c(O)c4c3n2)c2cccc3c4ccccc4n5c32)c1.

What is the InChIKey of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol?

The InChIKey is LBDGUACEKCXILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O/c1-50(2,3)33-25-31(24-32(26-33)42-27-30(22-23-51-42)29-12-5-4-6-13-29)41-21-20-37-34-14-7-8-15-35(34)40-28-44-45(49(54)46(40)47(37)52-41)39-18-11-17-38-36-16-9-10-19-43(36)53(44)48(38)39/h4-28,54H,1-3H3.

What are the key properties of 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol?

7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol has a molecular weight of 693.85 g/mol, XLogP of 13.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol is sourced from PubChem (CID 177294038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).