25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine

About 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine (PubChem CID 171448918) has the molecular formula C69H75BN4 and a molecular weight of 971.20 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine.

Molecular Properties

Compound Name	25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine
PubChem CID	171448918
Molecular Formula	C69H75BN4
Molecular Weight	971.20 g/mol
Exact Mass	970.61
IUPAC Name	25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine
SMILES	Cn1c2ccccc2c2c3c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c21)N(c1ccc(C(C)(C)C)cc1)c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C69H75BN4/c1-65(2,3)44-24-33-49(34-25-44)72(50-35-26-45(27-36-50)66(4,5)6)60-43-59-63(61-53-20-17-18-21-55(53)71(16)64(60)61)70-54-42-48(69(13,14)15)32-41-56(54)73(51-37-28-46(29-38-51)67(7,8)9)57-22-19-23-58(62(57)70)74(59)52-39-30-47(31-40-52)68(10,11)12/h17-43H,1-16H3
InChIKey	JUNCTGIQMUQMFS-UHFFFAOYSA-N
XLogP	17.37
TPSA	14.65 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	17.37
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,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine?

The IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine (CID 171448918) is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine?

The canonical SMILES for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine is Cn1c2ccccc2c2c3c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c21)N(c1ccc(C(C)(C)C)cc1)c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine?

The InChIKey is JUNCTGIQMUQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H75BN4/c1-65(2,3)44-24-33-49(34-25-44)72(50-35-26-45(27-36-50)66(4,5)6)60-43-59-63(61-53-20-17-18-21-55(53)71(16)64(60)61)70-54-42-48(69(13,14)15)32-41-56(54)73(51-37-28-46(29-38-51)67(7,8)9)57-22-19-23-58(62(57)70)74(59)52-39-30-47(31-40-52)68(10,11)12/h17-43H,1-16H3.

What are the key properties of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine?

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine has a molecular weight of 971.20 g/mol, XLogP of 17.37, 5 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,15,21-tetrakis(4-tert-butylphenyl)-10-methyl-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16,18,20(28),22(27),23,25-dodecaen-12-amine is sourced from PubChem (CID 171448918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).