11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine

C70H76BN3S — CID 167385693

About 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine

11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine (PubChem CID 167385693) has the molecular formula C70H76BN3S and a molecular weight of 1002.28 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine.

Molecular Properties

• Compound Name: 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine
• PubChem CID: 167385693
• Molecular Formula: C70H76BN3S
• Molecular Weight: 1002.28 g/mol
• Exact Mass: 1001.59
• IUPAC Name: 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)C(C)(C)CCC5(C)C)c3sc4c(c32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C70H76BN3S/c1-65(2,3)46-30-33-50(34-31-46)73-58-41-51(72(48-26-20-16-21-27-48)49-28-22-17-23-29-49)42-59-61(58)71(64-62(73)60-63(75-64)70(13,14)39-38-69(60,11)12)55-43-53-54(68(9,10)37-36-67(53,7)8)44-57(55)74(59)56-35-32-47(66(4,5)6)40-52(56)45-24-18-15-19-25-45/h15-35,40-44H,36-39H2,1-14H3
• InChIKey: PNHITEMAILJIQV-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.28
LogP ≤ 5	18.26
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 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine?

The IUPAC name of 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine (CID 167385693) is 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine.

What is the SMILES notation for 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine?

The canonical SMILES for 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)C(C)(C)CCC5(C)C)c3sc4c(c32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine?

The InChIKey is PNHITEMAILJIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76BN3S/c1-65(2,3)46-30-33-50(34-31-46)73-58-41-51(72(48-26-20-16-21-27-48)49-28-22-17-23-29-49)42-59-61(58)71(64-62(73)60-63(75-64)70(13,14)39-38-69(60,11)12)55-43-53-54(68(9,10)37-36-67(53,7)8)44-57(55)74(59)56-35-32-47(66(4,5)6)40-52(56)45-24-18-15-19-25-45/h15-35,40-44H,36-39H2,1-14H3.

What are the key properties of 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine?

11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine has a molecular weight of 1002.28 g/mol, XLogP of 18.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-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(28),13,15,18,20(25),26-octaen-14-amine is sourced from PubChem (CID 167385693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).