11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene

C47H34BN3O2 — CID 160997119

About 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene

11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene (PubChem CID 160997119) has the molecular formula C47H34BN3O2 and a molecular weight of 683.62 g/mol. Its IUPAC name is 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene.

Molecular Properties

• Compound Name: 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene
• PubChem CID: 160997119
• Molecular Formula: C47H34BN3O2
• Molecular Weight: 683.62 g/mol
• Exact Mass: 683.27
• IUPAC Name: 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3c4cccc5c4B(c4oc6c(ccc7cnccc76)c4N5c4ccccc4)c4c3oc3ccccc43)c2)cc1
• InChI: InChI=1S/C47H34BN3O2/c1-47(2,3)32-22-19-29(20-23-32)30-11-9-14-34(27-30)51-39-17-10-16-38-42(39)48(41-36-15-7-8-18-40(36)52-46(41)51)45-43(50(38)33-12-5-4-6-13-33)37-24-21-31-28-49-26-25-35(31)44(37)53-45/h4-28H,1-3H3
• InChIKey: BWTZYRSJRDRYFF-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 45.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.62
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene?

The IUPAC name of 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene (CID 160997119) is 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene.

What is the SMILES notation for 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene?

The canonical SMILES for 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene is CC(C)(C)c1ccc(-c2cccc(N3c4cccc5c4B(c4oc6c(ccc7cnccc76)c4N5c4ccccc4)c4c3oc3ccccc43)c2)cc1.

What is the InChIKey of 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene?

The InChIKey is BWTZYRSJRDRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34BN3O2/c1-47(2,3)32-22-19-29(20-23-32)30-11-9-14-34(27-30)51-39-17-10-16-38-42(39)48(41-36-15-7-8-18-40(36)52-46(41)51)45-43(50(38)33-12-5-4-6-13-33)37-24-21-31-28-49-26-25-35(31)44(37)53-45/h4-28H,1-3H3.

What are the key properties of 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene?

11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene has a molecular weight of 683.62 g/mol, XLogP of 10.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene is sourced from PubChem (CID 160997119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).