18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C62H77BN2S — CID 164708837

About 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 164708837) has the molecular formula C62H77BN2S and a molecular weight of 893.19 g/mol. Its IUPAC name is 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 164708837
• Molecular Formula: C62H77BN2S
• Molecular Weight: 893.19 g/mol
• Exact Mass: 892.59
• IUPAC Name: 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3sc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C62H77BN2S/c1-36-28-39(57(6,7)8)29-37(2)53(36)65-48-23-20-38(56(3,4)5)30-47(48)63-52-49(31-40(32-50(52)65)58(9,10)11)64(41-21-22-43-44(33-41)60(14,15)25-24-59(43,12)13)54-42-34-45-46(35-51(42)66-55(54)63)62(18,19)27-26-61(45,16)17/h20-23,28-35H,24-27H2,1-19H3
• InChIKey: UKUVAXKKJFLOSA-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.19
LogP ≤ 5	16.19
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 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 164708837) is 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3sc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC5(C)C.

What is the InChIKey of 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is UKUVAXKKJFLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H77BN2S/c1-36-28-39(57(6,7)8)29-37(2)53(36)65-48-23-20-38(56(3,4)5)30-47(48)63-52-49(31-40(32-50(52)65)58(9,10)11)64(41-21-22-43-44(33-41)60(14,15)25-24-59(43,12)13)54-42-34-45-46(35-51(42)66-55(54)63)62(18,19)27-26-61(45,16)17/h20-23,28-35H,24-27H2,1-19H3.

What are the key properties of 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 893.19 g/mol, XLogP of 16.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 164708837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).