11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine

C64H66BN3S — CID 167373743

About 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine

11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine (PubChem CID 167373743) has the molecular formula C64H66BN3S and a molecular weight of 920.13 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• PubChem CID: 167373743
• Molecular Formula: C64H66BN3S
• Molecular Weight: 920.13 g/mol
• Exact Mass: 919.51
• IUPAC Name: 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3c2sc2ccccc32)cc1
• InChI: InChI=1S/C64H66BN3S/c1-60(2,3)41-26-28-44(29-27-41)68-55-38-46(66(42-20-14-12-15-21-42)43-22-16-13-17-23-43)37-54-58(55)65(57-47-24-18-19-25-56(47)69-59(57)68)52-39-50-51(64(10,11)35-34-63(50,8)9)40-53(52)67(54)45-30-31-48-49(36-45)62(6,7)33-32-61(48,4)5/h12-31,36-40H,32-35H2,1-11H3
• InChIKey: ZOJNHBJQJWZEKR-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.13
LogP ≤ 5	16.45
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)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The IUPAC name of 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine (CID 167373743) is 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

What is the SMILES notation for 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The canonical SMILES for 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3c2sc2ccccc32)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The InChIKey is ZOJNHBJQJWZEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66BN3S/c1-60(2,3)41-26-28-44(29-27-41)68-55-38-46(66(42-20-14-12-15-21-42)43-22-16-13-17-23-43)37-54-58(55)65(57-47-24-18-19-25-56(47)69-59(57)68)52-39-50-51(64(10,11)35-34-63(50,8)9)40-53(52)67(54)45-30-31-48-49(36-45)62(6,7)33-32-61(48,4)5/h12-31,36-40H,32-35H2,1-11H3.

What are the key properties of 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine has a molecular weight of 920.13 g/mol, XLogP of 16.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12(28),13,15,18,20(25),26-decaen-14-amine is sourced from PubChem (CID 167373743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).