7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C74H78BN3S — CID 167373750

About 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167373750) has the molecular formula C74H78BN3S and a molecular weight of 1052.34 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 167373750
• Molecular Formula: C74H78BN3S
• Molecular Weight: 1052.34 g/mol
• Exact Mass: 1051.60
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)c4ccc(-c5ccccc5)cc4)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C74H78BN3S/c1-69(2,3)49-27-32-53(33-28-49)78-64-44-55(76(51-23-19-16-20-24-51)52-30-25-48(26-31-52)47-21-17-15-18-22-47)43-63-66(64)75(68-67(78)56-41-50(70(4,5)6)29-36-65(56)79-68)61-45-59-60(74(13,14)40-39-73(59,11)12)46-62(61)77(63)54-34-35-57-58(42-54)72(9,10)38-37-71(57,7)8/h15-36,41-46H,37-40H2,1-14H3
• InChIKey: RMCNEBSHGVMLPA-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.34
LogP ≤ 5	19.41
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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167373750) is 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)c4ccc(-c5ccccc5)cc4)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 RMCNEBSHGVMLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78BN3S/c1-69(2,3)49-27-32-53(33-28-49)78-64-44-55(76(51-23-19-16-20-24-51)52-30-25-48(26-31-52)47-21-17-15-18-22-47)43-63-66(64)75(68-67(78)56-41-50(70(4,5)6)29-36-65(56)79-68)61-45-59-60(74(13,14)40-39-73(59,11)12)46-62(61)77(63)54-34-35-57-58(42-54)72(9,10)38-37-71(57,7)8/h15-36,41-46H,37-40H2,1-14H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 1052.34 g/mol, XLogP of 19.41, 6 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)-21,21,24,24-tetramethyl-N-phenyl-N-(4-phenylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167373750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).