23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene

C60H69BN2S — CID 174124201

About 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene

23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene (PubChem CID 174124201) has the molecular formula C60H69BN2S and a molecular weight of 861.10 g/mol. Its IUPAC name is 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene.

Molecular Properties

• Compound Name: 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene
• PubChem CID: 174124201
• Molecular Formula: C60H69BN2S
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.53
• IUPAC Name: 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc(c43)-c3c2ccc2sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C60H69BN2S/c1-55(2,3)36-17-22-40(23-18-36)62-47-26-21-38(57(7,8)9)32-46(47)61-54-43(31-39(33-49(54)62)58(10,11)12)52-48(63(61)41-24-19-37(20-25-41)56(4,5)6)27-28-50-53(52)42-34-44-45(35-51(42)64-50)60(15,16)30-29-59(44,13)14/h17-28,31-35H,29-30H2,1-16H3
• InChIKey: GXEVSBPSMVWBOV-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	16.30
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 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene?

The IUPAC name of 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene (CID 174124201) is 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene.

What is the SMILES notation for 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene?

The canonical SMILES for 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc(c43)-c3c2ccc2sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene?

The InChIKey is GXEVSBPSMVWBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69BN2S/c1-55(2,3)36-17-22-40(23-18-36)62-47-26-21-38(57(7,8)9)32-46(47)61-54-43(31-39(33-49(54)62)58(10,11)12)52-48(63(61)41-24-19-37(20-25-41)56(4,5)6)27-28-50-53(52)42-34-44-45(35-51(42)64-50)60(15,16)30-29-59(44,13)14/h17-28,31-35H,29-30H2,1-16H3.

What are the key properties of 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene?

23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene has a molecular weight of 861.10 g/mol, XLogP of 16.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene is sourced from PubChem (CID 174124201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).