4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene

C60H71BN2 — CID 164842382

About 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene

4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene (PubChem CID 164842382) has the molecular formula C60H71BN2 and a molecular weight of 831.05 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene.

Molecular Properties

• Compound Name: 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene
• PubChem CID: 164842382
• Molecular Formula: C60H71BN2
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.57
• IUPAC Name: 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3C1=C(N2c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2cc3c(cc21)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C60H71BN2/c1-36-29-48-51-49(30-36)63-52-45(59(14)25-19-20-26-60(59,63)15)32-39(55(5,6)7)33-46(52)61(51)50-41-34-43-44(57(10,11)28-27-56(43,8)9)35-42(41)58(12,13)53(50)62(48)47-24-23-38(54(2,3)4)31-40(47)37-21-17-16-18-22-37/h16-18,21-24,29-35H,19-20,25-28H2,1-15H3
• InChIKey: XNDUCGFCJRUDTF-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	14.66
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 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene (CID 164842382) is 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene.

What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3C1=C(N2c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2cc3c(cc21)C(C)(C)CCC3(C)C.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

The InChIKey is XNDUCGFCJRUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71BN2/c1-36-29-48-51-49(30-36)63-52-45(59(14)25-19-20-26-60(59,63)15)32-39(55(5,6)7)33-46(52)61(51)50-41-34-43-44(57(10,11)28-27-56(43,8)9)35-42(41)58(12,13)53(50)62(48)47-24-23-38(54(2,3)4)31-40(47)37-21-17-16-18-22-37/h16-18,21-24,29-35H,19-20,25-28H2,1-15H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene has a molecular weight of 831.05 g/mol, XLogP of 14.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene is sourced from PubChem (CID 164842382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).