7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine

C68H76BN3S — CID 164931198

About 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine

7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine (PubChem CID 164931198) has the molecular formula C68H76BN3S and a molecular weight of 978.26 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• PubChem CID: 164931198
• Molecular Formula: C68H76BN3S
• Molecular Weight: 978.26 g/mol
• Exact Mass: 977.59
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5c(cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C68H76BN3S/c1-63(2,3)43-27-30-49(31-28-43)72-58-40-51(70(47-23-19-17-20-24-47)48-25-21-18-22-26-48)39-57-60(58)69(62-61(72)52-38-44(64(4,5)6)29-32-59(52)73-62)55-41-53-54(68(15,16)34-33-67(53,13)14)42-56(55)71(57)50-36-45(65(7,8)9)35-46(37-50)66(10,11)12/h17-32,35-42H,33-34H2,1-16H3
• InChIKey: RSAXEHLIWMJEMS-UHFFFAOYSA-N
• XLogP: 17.99
• 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	978.26
LogP ≤ 5	17.99
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 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine (CID 164931198) is 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5c(cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The InChIKey is RSAXEHLIWMJEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76BN3S/c1-63(2,3)43-27-30-49(31-28-43)72-58-40-51(70(47-23-19-17-20-24-47)48-25-21-18-22-26-48)39-57-60(58)69(62-61(72)52-38-44(64(4,5)6)29-32-59(52)73-62)55-41-53-54(68(15,16)34-33-67(53,13)14)42-56(55)71(57)50-36-45(65(7,8)9)35-46(37-50)66(10,11)12/h17-32,35-42H,33-34H2,1-16H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine has a molecular weight of 978.26 g/mol, XLogP of 17.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine is sourced from PubChem (CID 164931198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).