6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

C50H47BN2 — CID 164771241

About 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (PubChem CID 164771241) has the molecular formula C50H47BN2 and a molecular weight of 686.75 g/mol. Its IUPAC name is 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

Molecular Properties

• Compound Name: 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• PubChem CID: 164771241
• Molecular Formula: C50H47BN2
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.38
• IUPAC Name: 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C4(C)C
• InChI: InChI=1S/C50H47BN2/c1-30-26-42-45-43(27-30)53-46-35(44-34-18-13-14-20-37(34)50(8,9)47(44)53)19-15-21-39(46)51(45)38-24-22-33(49(5,6)7)29-41(38)52(42)40-25-23-32(48(2,3)4)28-36(40)31-16-11-10-12-17-31/h10-29H,1-9H3
• InChIKey: ULXQSGILYJNWEA-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The IUPAC name of 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (CID 164771241) is 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

What is the SMILES notation for 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The canonical SMILES for 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C4(C)C.

What is the InChIKey of 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The InChIKey is ULXQSGILYJNWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47BN2/c1-30-26-42-45-43(27-30)53-46-35(44-34-18-13-14-20-37(34)50(8,9)47(44)53)19-15-21-39(46)51(45)38-24-22-33(49(5,6)7)29-41(38)52(42)40-25-23-32(48(2,3)4)28-36(40)31-16-11-10-12-17-31/h10-29H,1-9H3.

What are the key properties of 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene has a molecular weight of 686.75 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is sourced from PubChem (CID 164771241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).