5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene

C66H77BN2S — CID 167384813

About 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene

5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene (PubChem CID 167384813) has the molecular formula C66H77BN2S and a molecular weight of 941.23 g/mol. Its IUPAC name is 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene.

Molecular Properties

• Compound Name: 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene
• PubChem CID: 167384813
• Molecular Formula: C66H77BN2S
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.59
• IUPAC Name: 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)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/C66H77BN2S/c1-60(2,3)41-23-29-51(45(35-41)40-21-19-18-20-22-40)69-53-38-43(62(7,8)9)37-52-57(53)67(56-46-36-42(61(4,5)6)24-30-54(46)70-59(56)69)50-28-27-48-55(66(16,17)34-33-64(48,12)13)58(50)68(52)44-25-26-47-49(39-44)65(14,15)32-31-63(47,10)11/h18-30,35-39H,31-34H2,1-17H3
• InChIKey: QNENDARTZUPXHI-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene?

The IUPAC name of 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene (CID 167384813) is 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene.

What is the SMILES notation for 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene?

The canonical SMILES for 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)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 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene?

The InChIKey is QNENDARTZUPXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77BN2S/c1-60(2,3)41-23-29-51(45(35-41)40-21-19-18-20-22-40)69-53-38-43(62(7,8)9)37-52-57(53)67(56-46-36-42(61(4,5)6)24-30-54(46)70-59(56)69)50-28-27-48-55(66(16,17)34-33-64(48,12)13)58(50)68(52)44-25-26-47-49(39-44)65(14,15)32-31-63(47,10)11/h18-30,35-39H,31-34H2,1-17H3.

What are the key properties of 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene?

5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene has a molecular weight of 941.23 g/mol, XLogP of 17.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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-decaene is sourced from PubChem (CID 167384813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).