11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene

C69H87BN2S — CID 167383832

About 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene

11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene (PubChem CID 167383832) has the molecular formula C69H87BN2S and a molecular weight of 987.35 g/mol. Its IUPAC name is 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene
• PubChem CID: 167383832
• Molecular Formula: C69H87BN2S
• Molecular Weight: 987.35 g/mol
• Exact Mass: 986.67
• IUPAC Name: 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1sc3c(c1N2Cc1c(C)cc(C(C)(C)C)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C69H87BN2S/c1-41-33-55-58-56(34-41)72(46-24-22-44(23-25-46)62(3,4)5)54-39-52-51(66(13,14)29-30-67(52,15)16)38-53(54)70(58)61-59(57-60(73-61)69(19,20)32-31-68(57,17)18)71(55)40-48-42(2)35-45(63(6,7)8)37-47(48)43-21-26-49-50(36-43)65(11,12)28-27-64(49,9)10/h21-26,33-39H,27-32,40H2,1-20H3
• InChIKey: JNWZTSUGYDLWDJ-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.35
LogP ≤ 5	17.63
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 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene?

The IUPAC name of 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene (CID 167383832) is 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1sc3c(c1N2Cc1c(C)cc(C(C)(C)C)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene?

The InChIKey is JNWZTSUGYDLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H87BN2S/c1-41-33-55-58-56(34-41)72(46-24-22-44(23-25-46)62(3,4)5)54-39-52-51(66(13,14)29-30-67(52,15)16)38-53(54)70(58)61-59(57-60(73-61)69(19,20)32-31-68(57,17)18)71(55)40-48-42(2)35-45(63(6,7)8)37-47(48)43-21-26-49-50(36-43)65(11,12)28-27-64(49,9)10/h21-26,33-39H,27-32,40H2,1-20H3.

What are the key properties of 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene?

11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene has a molecular weight of 987.35 g/mol, XLogP of 17.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 167383832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).