25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine

About 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine

25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine (PubChem CID 171448754) has the molecular formula C59H62BN3O and a molecular weight of 839.98 g/mol. Its IUPAC name is 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine.

Molecular Properties

Compound Name	25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
PubChem CID	171448754
Molecular Formula	C59H62BN3O
Molecular Weight	839.98 g/mol
Exact Mass	839.50
IUPAC Name	25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
SMILES	Cn1c2ccccc2c2cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c21)Oc1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C59H62BN3O/c1-56(2,3)37-21-28-41(29-22-37)62(42-30-23-38(24-31-42)57(4,5)6)54-53-45(44-17-14-15-18-48(44)61(53)13)36-47-55(54)64-51-20-16-19-50-52(51)60(47)46-35-40(59(10,11)12)27-34-49(46)63(50)43-32-25-39(26-33-43)58(7,8)9/h14-36H,1-13H3
InChIKey	VYMMMQTZSJVNDP-UHFFFAOYSA-N
XLogP	14.40
TPSA	20.64 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.98
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

The IUPAC name of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine (CID 171448754) is 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine.

What is the SMILES notation for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

The canonical SMILES for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine is Cn1c2ccccc2c2cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c21)Oc1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

The InChIKey is VYMMMQTZSJVNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62BN3O/c1-56(2,3)37-21-28-41(29-22-37)62(42-30-23-38(24-31-42)57(4,5)6)54-53-45(44-17-14-15-18-48(44)61(53)13)36-47-55(54)64-51-20-16-19-50-52(51)60(47)46-35-40(59(10,11)12)27-34-49(46)63(50)43-32-25-39(26-33-43)58(7,8)9/h14-36H,1-13H3.

What are the key properties of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine has a molecular weight of 839.98 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-11-methyl-15-oxa-11,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine is sourced from PubChem (CID 171448754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).