6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene

C69H74BN3S — CID 164708680

About 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene

6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene (PubChem CID 164708680) has the molecular formula C69H74BN3S and a molecular weight of 988.25 g/mol. Its IUPAC name is 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene.

Molecular Properties

• Compound Name: 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene
• PubChem CID: 164708680
• Molecular Formula: C69H74BN3S
• Molecular Weight: 988.25 g/mol
• Exact Mass: 987.57
• IUPAC Name: 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4cc(C(C)(C)C)ccc4c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(C(C)(C)C)ccc1n3-c1ccccc1
• InChI: InChI=1S/C69H74BN3S/c1-41-33-58-62-59(34-41)73(46-24-27-51-53(38-46)69(14,15)32-30-67(51,10)11)63-61(47-25-21-43(65(5,6)7)36-60(47)74-63)70(62)54-40-56-49(48-35-42(64(2,3)4)22-28-55(48)71(56)44-19-17-16-18-20-44)39-57(54)72(58)45-23-26-50-52(37-45)68(12,13)31-29-66(50,8)9/h16-28,33-40H,29-32H2,1-15H3
• InChIKey: YGPNZVNDPSNMEF-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.25
LogP ≤ 5	17.68
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 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene?

The IUPAC name of 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene (CID 164708680) is 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene.

What is the SMILES notation for 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene?

The canonical SMILES for 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4cc(C(C)(C)C)ccc4c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(C(C)(C)C)ccc1n3-c1ccccc1.

What is the InChIKey of 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene?

The InChIKey is YGPNZVNDPSNMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H74BN3S/c1-41-33-58-62-59(34-41)73(46-24-27-51-53(38-46)69(14,15)32-30-67(51,10)11)63-61(47-25-21-43(65(5,6)7)36-60(47)74-63)70(62)54-40-56-49(48-35-42(64(2,3)4)22-28-55(48)71(56)44-19-17-16-18-20-44)39-57(54)72(58)45-23-26-50-52(37-45)68(12,13)31-29-66(50,8)9/h16-28,33-40H,29-32H2,1-15H3.

What are the key properties of 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene?

6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene has a molecular weight of 988.25 g/mol, XLogP of 17.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,23-ditert-butyl-14-methyl-27-phenyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17,27-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),4,6,12,14,16(31),18,20(28),21(26),22,24,29-tridecaene is sourced from PubChem (CID 164708680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).