23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine

C86H92BN3S2 — CID 174127258

About 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine

23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine (PubChem CID 174127258) has the molecular formula C86H92BN3S2 and a molecular weight of 1242.65 g/mol. Its IUPAC name is 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine.

Molecular Properties

• Compound Name: 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine
• PubChem CID: 174127258
• Molecular Formula: C86H92BN3S2
• Molecular Weight: 1242.65 g/mol
• Exact Mass: 1241.68
• IUPAC Name: 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4N(c2cccc4sc5cc6c(cc5c24)C(C)(C)CCC6(C)C)c2ccc4sc5cc6c(cc5c4c2-3)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C86H92BN3S2/c1-79(2,3)49-24-29-53(30-25-49)88(54-31-26-50(27-32-54)80(4,5)6)55-43-60-75-68(34-35-71-76(75)59-46-62-64(48-73(59)92-71)86(19,20)39-37-84(62,15)16)90(67-22-21-23-70-74(67)58-45-61-63(47-72(58)91-70)85(17,18)38-36-83(61,13)14)87-65-42-52(82(10,11)12)41-57-56-40-51(81(7,8)9)28-33-66(56)89(78(57)65)69(44-55)77(60)87/h21-35,40-48H,36-39H2,1-20H3
• InChIKey: OKWNJQWOBANCCN-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.65
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine?

The IUPAC name of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine (CID 174127258) is 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine.

What is the SMILES notation for 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine?

The canonical SMILES for 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4N(c2cccc4sc5cc6c(cc5c24)C(C)(C)CCC6(C)C)c2ccc4sc5cc6c(cc5c4c2-3)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine?

The InChIKey is OKWNJQWOBANCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H92BN3S2/c1-79(2,3)49-24-29-53(30-25-49)88(54-31-26-50(27-32-54)80(4,5)6)55-43-60-75-68(34-35-71-76(75)59-46-62-64(48-73(59)92-71)86(19,20)39-37-84(62,15)16)90(67-22-21-23-70-74(67)58-45-61-63(47-72(58)91-70)85(17,18)38-36-83(61,13)14)87-65-42-52(82(10,11)12)41-57-56-40-51(81(7,8)9)28-33-66(56)89(78(57)65)69(44-55)77(60)87/h21-35,40-48H,36-39H2,1-20H3.

What are the key properties of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine?

23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine has a molecular weight of 1242.65 g/mol, XLogP of 24.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-19-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),26(31),27,29,33,35-pentadecaen-35-amine is sourced from PubChem (CID 174127258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).