N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

About N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 172530517) has the molecular formula C66H66BN3S and a molecular weight of 944.15 g/mol. Its IUPAC name is N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

Compound Name	N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
PubChem CID	172530517
Molecular Formula	C66H66BN3S
Molecular Weight	944.15 g/mol
Exact Mass	943.51
IUPAC Name	N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2sc3c(-c5ccccc5)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
InChI	InChI=1S/C66H66BN3S/c1-63(2,3)44-24-32-48(33-25-44)68(49-34-26-45(27-35-49)64(4,5)6)52-40-41-55-58(42-52)69(50-36-28-46(29-37-50)65(7,8)9)56-22-17-23-57-59(56)67(55)62-60(70(57)51-38-30-47(31-39-51)66(10,11)12)54-21-16-20-53(61(54)71-62)43-18-14-13-15-19-43/h13-42H,1-12H3
InChIKey	ARMFEAVGMLXKQV-UHFFFAOYSA-N
XLogP	17.31
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.15
LogP ≤ 5	17.31
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 N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 172530517) is N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2sc3c(-c5ccccc5)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is ARMFEAVGMLXKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66BN3S/c1-63(2,3)44-24-32-48(33-25-44)68(49-34-26-45(27-35-49)64(4,5)6)52-40-41-55-58(42-52)69(50-36-28-46(29-37-50)65(7,8)9)56-22-17-23-57-59(56)67(55)62-60(70(57)51-38-30-47(31-39-51)66(10,11)12)54-21-16-20-53(61(54)71-62)43-18-14-13-15-19-43/h13-42H,1-12H3.

What are the key properties of N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 944.15 g/mol, XLogP of 17.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 172530517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).