4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine

About 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine

4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine (PubChem CID 166013597) has the molecular formula C58H70BN3 and a molecular weight of 820.03 g/mol. Its IUPAC name is 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine.

Molecular Properties

Compound Name	4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
PubChem CID	166013597
Molecular Formula	C58H70BN3
Molecular Weight	820.03 g/mol
Exact Mass	819.57
IUPAC Name	4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
SMILES	CC(C)(C)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cccc4c2N3C2(C)CCCCC42C)c1
InChI	InChI=1S/C58H70BN3/c1-52(2,3)37-21-18-23-40(31-37)60(41-24-19-22-38(32-41)53(4,5)6)42-35-47-49-48(36-42)62-51-44(56(11)28-15-17-30-58(56,62)13)33-39(54(7,8)9)34-46(51)59(49)45-26-20-25-43-50(45)61(47)57(12)29-16-14-27-55(43,57)10/h18-26,31-36H,14-17,27-30H2,1-13H3
InChIKey	UQVQALKPZRKGOA-UHFFFAOYSA-N
XLogP	13.68
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

The IUPAC name of 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine (CID 166013597) is 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine.

What is the SMILES notation for 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

The canonical SMILES for 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine is CC(C)(C)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cccc4c2N3C2(C)CCCCC42C)c1.

What is the InChIKey of 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

The InChIKey is UQVQALKPZRKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70BN3/c1-52(2,3)37-21-18-23-40(31-37)60(41-24-19-22-38(32-41)53(4,5)6)42-35-47-49-48(36-42)62-51-44(56(11)28-15-17-30-58(56,62)13)33-39(54(7,8)9)34-46(51)59(49)45-26-20-25-43-50(45)61(47)57(12)29-16-14-27-55(43,57)10/h18-26,31-36H,14-17,27-30H2,1-13H3.

What are the key properties of 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine has a molecular weight of 820.03 g/mol, XLogP of 13.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine is sourced from PubChem (CID 166013597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).