5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene

C63H63BN2 — CID 164842050

About 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene

5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene (PubChem CID 164842050) has the molecular formula C63H63BN2 and a molecular weight of 859.02 g/mol. Its IUPAC name is 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene.

Molecular Properties

• Compound Name: 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene
• PubChem CID: 164842050
• Molecular Formula: C63H63BN2
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.51
• IUPAC Name: 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1=C(N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4ccccc4)cc4c3B1c1cc(-c3ccccc3)cc3c1N4C1(C)CCCCC31C)C2(C)C
• InChI: InChI=1S/C63H63BN2/c1-59(2,3)45-28-30-49-48(39-45)55-58(61(49,7)8)65(52-31-29-46(60(4,5)6)38-47(52)42-26-18-13-19-27-42)53-36-44(41-24-16-12-17-25-41)37-54-56(53)64(55)51-35-43(40-22-14-11-15-23-40)34-50-57(51)66(54)63(10)33-21-20-32-62(50,63)9/h11-19,22-31,34-39H,20-21,32-33H2,1-10H3
• InChIKey: VFHNYPMRAOUDJM-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	15.34
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 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene?

The IUPAC name of 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene (CID 164842050) is 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene.

What is the SMILES notation for 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene?

The canonical SMILES for 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene is CC(C)(C)c1ccc2c(c1)C1=C(N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4ccccc4)cc4c3B1c1cc(-c3ccccc3)cc3c1N4C1(C)CCCCC31C)C2(C)C.

What is the InChIKey of 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene?

The InChIKey is VFHNYPMRAOUDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63BN2/c1-59(2,3)45-28-30-49-48(39-45)55-58(61(49,7)8)65(52-31-29-46(60(4,5)6)38-47(52)42-26-18-13-19-27-42)53-36-44(41-24-16-12-17-25-41)37-54-56(53)64(55)51-35-43(40-22-14-11-15-23-40)34-50-57(51)66(54)63(10)33-21-20-32-62(50,63)9/h11-19,22-31,34-39H,20-21,32-33H2,1-10H3.

What are the key properties of 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene?

5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene has a molecular weight of 859.02 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-9,9,18,23-tetramethyl-14,26-diphenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3(8),4,6,12(29),13,15,24(30),25,27-decaene is sourced from PubChem (CID 164842050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).