11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

About 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (PubChem CID 166015150) has the molecular formula C64H78BN3 and a molecular weight of 900.16 g/mol. Its IUPAC name is 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

Molecular Properties

Compound Name	11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
PubChem CID	166015150
Molecular Formula	C64H78BN3
Molecular Weight	900.16 g/mol
Exact Mass	899.63
IUPAC Name	11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1
InChI	InChI=1S/C64H78BN3/c1-58(2,3)41-20-27-46(28-21-41)66(47-29-22-42(23-30-47)59(4,5)6)49-39-54-56-55(40-49)68-57-50(63(16)34-18-19-35-64(63,68)17)36-45(62(13,14)15)38-52(57)65(56)51-37-44(61(10,11)12)26-33-53(51)67(54)48-31-24-43(25-32-48)60(7,8)9/h20-33,36-40H,18-19,34-35H2,1-17H3
InChIKey	NYMDVFSPGOXHBZ-UHFFFAOYSA-N
XLogP	16.00
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.16
LogP ≤ 5	16.00
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 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The IUPAC name of 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (CID 166015150) is 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

What is the SMILES notation for 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The canonical SMILES for 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The InChIKey is NYMDVFSPGOXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78BN3/c1-58(2,3)41-20-27-46(28-21-41)66(47-29-22-42(23-30-47)59(4,5)6)49-39-54-56-55(40-49)68-57-50(63(16)34-18-19-35-64(63,68)17)36-45(62(13,14)15)38-52(57)65(56)51-37-44(61(10,11)12)26-33-53(51)67(54)48-31-24-43(25-32-48)60(7,8)9/h20-33,36-40H,18-19,34-35H2,1-17H3.

What are the key properties of 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine has a molecular weight of 900.16 g/mol, XLogP of 16.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is sourced from PubChem (CID 166015150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).