20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene

C64H77BN2S — CID 167372572

About 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene

20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene (PubChem CID 167372572) has the molecular formula C64H77BN2S and a molecular weight of 917.21 g/mol. Its IUPAC name is 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene.

Molecular Properties

• Compound Name: 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene
• PubChem CID: 167372572
• Molecular Formula: C64H77BN2S
• Molecular Weight: 917.21 g/mol
• Exact Mass: 916.59
• IUPAC Name: 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(C(C)(C)C)cc5N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c23)C2(C)CCC6(C)CC2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C64H77BN2S/c1-57(2,3)38-17-19-40(20-18-38)66-50-36-46-45(61(11,12)25-26-62(46,13)14)35-49(50)65-54-42-34-47-48(64(16)29-27-63(47,15)28-30-64)37-53(42)68-56(54)67(52-32-39(58(4,5)6)31-51(66)55(52)65)41-21-22-43-44(33-41)60(9,10)24-23-59(43,7)8/h17-22,31-37H,23-30H2,1-16H3
• InChIKey: HAGCMIOFDIWLPK-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.21
LogP ≤ 5	16.38
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 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene?

The IUPAC name of 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene (CID 167372572) is 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene.

What is the SMILES notation for 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene?

The canonical SMILES for 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(C(C)(C)C)cc5N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c23)C2(C)CCC6(C)CC2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene?

The InChIKey is HAGCMIOFDIWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77BN2S/c1-57(2,3)38-17-19-40(20-18-38)66-50-36-46-45(61(11,12)25-26-62(46,13)14)35-49(50)65-54-42-34-47-48(64(16)29-27-63(47,15)28-30-64)37-53(42)68-56(54)67(52-32-39(58(4,5)6)31-51(66)55(52)65)41-21-22-43-44(33-41)60(9,10)24-23-59(43,7)8/h17-22,31-37H,23-30H2,1-16H3.

What are the key properties of 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene?

20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene has a molecular weight of 917.21 g/mol, XLogP of 16.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-17-(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaene is sourced from PubChem (CID 167372572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).