N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine

About N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine

N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine (PubChem CID 174123299) has the molecular formula C58H60BN3 and a molecular weight of 809.95 g/mol. Its IUPAC name is N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine.

Molecular Properties

Compound Name	N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine
PubChem CID	174123299
Molecular Formula	C58H60BN3
Molecular Weight	809.95 g/mol
Exact Mass	809.49
IUPAC Name	N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine
SMILES	Cc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1-2
InChI	InChI=1S/C58H60BN3/c1-37-34-46-45-36-44(60(41-26-20-38(21-27-41)55(2,3)4)42-28-22-39(23-29-42)56(5,6)7)32-33-50(45)62(43-30-24-40(25-31-43)57(8,9)10)59-49-18-15-17-48-54(49)61(52(35-37)53(46)59)51-19-14-13-16-47(51)58(48,11)12/h13-36H,1-12H3
InChIKey	VYKPSGCLMPTYMZ-UHFFFAOYSA-N
XLogP	14.70
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	14.70
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 N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine?

The IUPAC name of N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine (CID 174123299) is N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine.

What is the SMILES notation for N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine?

The canonical SMILES for N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine is Cc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1-2.

What is the InChIKey of N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine?

The InChIKey is VYKPSGCLMPTYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60BN3/c1-37-34-46-45-36-44(60(41-26-20-38(21-27-41)55(2,3)4)42-28-22-39(23-29-42)56(5,6)7)32-33-50(45)62(43-30-24-40(25-31-43)57(8,9)10)59-49-18-15-17-48-54(49)61(52(35-37)53(46)59)51-19-14-13-16-47(51)58(48,11)12/h13-36H,1-12H3.

What are the key properties of N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine?

N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine has a molecular weight of 809.95 g/mol, XLogP of 14.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine is sourced from PubChem (CID 174123299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).