5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine

C74H78BN3S — CID 167384474

About 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine

5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine (PubChem CID 167384474) has the molecular formula C74H78BN3S and a molecular weight of 1052.34 g/mol. Its IUPAC name is 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine
• PubChem CID: 167384474
• Molecular Formula: C74H78BN3S
• Molecular Weight: 1052.34 g/mol
• Exact Mass: 1051.60
• IUPAC Name: 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccc5c(c3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3c2sc2ccc(C(C)(C)C)cc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C74H78BN3S/c1-69(2,3)48-30-36-60(54(42-48)47-24-18-15-19-25-47)78-62-46-53(76(50-26-20-16-21-27-50)51-28-22-17-23-29-51)45-61-66(62)75(65-55-43-49(70(4,5)6)31-37-63(55)79-68(65)78)59-35-34-57-64(74(13,14)41-40-72(57,9)10)67(59)77(61)52-32-33-56-58(44-52)73(11,12)39-38-71(56,7)8/h15-37,42-46H,38-41H2,1-14H3
• InChIKey: BVIWFLSKJJLPLW-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 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine?

The IUPAC name of 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine (CID 167384474) is 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine.

What is the SMILES notation for 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine?

The canonical SMILES for 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccc5c(c3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3c2sc2ccc(C(C)(C)C)cc32)c(-c2ccccc2)c1.

What is the InChIKey of 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine?

The InChIKey is BVIWFLSKJJLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78BN3S/c1-69(2,3)48-30-36-60(54(42-48)47-24-18-15-19-25-47)78-62-46-53(76(50-26-20-16-21-27-50)51-28-22-17-23-29-51)45-61-66(62)75(65-55-43-49(70(4,5)6)31-37-63(55)79-68(65)78)59-35-34-57-64(74(13,14)41-40-72(57,9)10)67(59)77(61)52-32-33-56-58(44-52)73(11,12)39-38-71(56,7)8/h15-37,42-46H,38-41H2,1-14H3.

What are the key properties of 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine?

5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-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 5-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaen-14-amine is sourced from PubChem (CID 167384474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).