N,N,16-tris(4-tert-butylphenyl)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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 174123334) has the molecular formula C68H64BN3 and a molecular weight of 934.09 g/mol. Its IUPAC name is N,N,16-tris(4-tert-butylphenyl)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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	174123334
Molecular Formula	C68H64BN3
Molecular Weight	934.09 g/mol
Exact Mass	933.52
IUPAC Name	N,N,16-tris(4-tert-butylphenyl)-25-methyl-9,9-diphenyl-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(c4ccccc4)(c4ccccc4)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/C68H64BN3/c1-45-42-56-55-44-54(70(51-34-28-46(29-35-51)65(2,3)4)52-36-30-47(31-37-52)66(5,6)7)40-41-60(55)72(53-38-32-48(33-39-53)67(8,9)10)69-59-26-19-25-58-64(59)71(62(43-45)63(56)69)61-27-18-17-24-57(61)68(58,49-20-13-11-14-21-49)50-22-15-12-16-23-50/h11-44H,1-10H3
InChIKey	KUMKUOCSAMKTAJ-UHFFFAOYSA-N
XLogP	16.76
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.09
LogP ≤ 5	16.76
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)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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 174123334) is N,N,16-tris(4-tert-butylphenyl)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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(c4ccccc4)(c4ccccc4)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)-25-methyl-9,9-diphenyl-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 KUMKUOCSAMKTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64BN3/c1-45-42-56-55-44-54(70(51-34-28-46(29-35-51)65(2,3)4)52-36-30-47(31-37-52)66(5,6)7)40-41-60(55)72(53-38-32-48(33-39-53)67(8,9)10)69-59-26-19-25-58-64(59)71(62(43-45)63(56)69)61-27-18-17-24-57(61)68(58,49-20-13-11-14-21-49)50-22-15-12-16-23-50/h11-44H,1-10H3.

What are the key properties of N,N,16-tris(4-tert-butylphenyl)-25-methyl-9,9-diphenyl-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)-25-methyl-9,9-diphenyl-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 934.09 g/mol, XLogP of 16.76, 6 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)-25-methyl-9,9-diphenyl-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 174123334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).