7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene

C49H42BN3O — CID 153498553

About 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene

7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene (PubChem CID 153498553) has the molecular formula C49H42BN3O and a molecular weight of 699.71 g/mol. Its IUPAC name is 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene
• PubChem CID: 153498553
• Molecular Formula: C49H42BN3O
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.34
• IUPAC Name: 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3c4cccc5c4B(c4ccc6cnccc6c4N5c4ccccc4)c4oc5ccc(C(C)(C)C)cc5c43)c2)cc1
• InChI: InChI=1S/C49H42BN3O/c1-48(2,3)34-21-18-31(19-22-34)32-12-10-15-37(28-32)53-42-17-11-16-41-44(42)50(47-46(53)39-29-35(49(4,5)6)23-25-43(39)54-47)40-24-20-33-30-51-27-26-38(33)45(40)52(41)36-13-8-7-9-14-36/h7-30H,1-6H3
• InChIKey: VSSPWMHKYWQQFT-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene?

The IUPAC name of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene (CID 153498553) is 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene.

What is the SMILES notation for 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene?

The canonical SMILES for 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene is CC(C)(C)c1ccc(-c2cccc(N3c4cccc5c4B(c4ccc6cnccc6c4N5c4ccccc4)c4oc5ccc(C(C)(C)C)cc5c43)c2)cc1.

What is the InChIKey of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene?

The InChIKey is VSSPWMHKYWQQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42BN3O/c1-48(2,3)34-21-18-31(19-22-34)32-12-10-15-37(28-32)53-42-17-11-16-41-44(42)50(47-46(53)39-29-35(49(4,5)6)23-25-43(39)54-47)40-24-20-33-30-51-27-26-38(33)45(40)52(41)36-13-8-7-9-14-36/h7-30H,1-6H3.

What are the key properties of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene?

7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene has a molecular weight of 699.71 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-oxa-11,17,22-triaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),20,22,25-dodecaene is sourced from PubChem (CID 153498553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).