N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine

C68H80BN3S — CID 167373301

About N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine

N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine (PubChem CID 167373301) has the molecular formula C68H80BN3S and a molecular weight of 982.29 g/mol. Its IUPAC name is N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine.

Molecular Properties

• Compound Name: N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine
• PubChem CID: 167373301
• Molecular Formula: C68H80BN3S
• Molecular Weight: 982.29 g/mol
• Exact Mass: 981.62
• IUPAC Name: N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5c2C(C)(C)CCC5(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C68H80BN3S/c1-62(2,3)43-23-29-47(30-24-43)70(46-21-19-18-20-22-46)50-39-55-58-56(40-50)72(49-33-27-45(28-34-49)64(7,8)9)59-57-60(68(16,17)38-37-67(57,14)15)73-61(59)69(58)53-41-51-52(66(12,13)36-35-65(51,10)11)42-54(53)71(55)48-31-25-44(26-32-48)63(4,5)6/h18-34,39-42H,35-38H2,1-17H3
• InChIKey: QJYHMKIWJMQESN-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.29
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine?

The IUPAC name of N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine (CID 167373301) is N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine.

What is the SMILES notation for N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine?

The canonical SMILES for N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5c2C(C)(C)CCC5(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine?

The InChIKey is QJYHMKIWJMQESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80BN3S/c1-62(2,3)43-23-29-47(30-24-43)70(46-21-19-18-20-22-46)50-39-55-58-56(40-50)72(49-33-27-45(28-34-49)64(7,8)9)59-57-60(68(16,17)38-37-67(57,14)15)73-61(59)69(58)53-41-51-52(66(12,13)36-35-65(51,10)11)42-54(53)71(55)48-31-25-44(26-32-48)63(4,5)6/h18-34,39-42H,35-38H2,1-17H3.

What are the key properties of N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine?

N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine has a molecular weight of 982.29 g/mol, XLogP of 17.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,11,17-tris(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaen-14-amine is sourced from PubChem (CID 167373301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).