6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene

C57H65BN2S — CID 164931331

About 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene

6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene (PubChem CID 164931331) has the molecular formula C57H65BN2S and a molecular weight of 821.04 g/mol. Its IUPAC name is 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene.

Molecular Properties

• Compound Name: 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
• PubChem CID: 164931331
• Molecular Formula: C57H65BN2S
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.50
• IUPAC Name: 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C57H65BN2S/c1-34-28-46-49-47(29-34)60(38-20-16-36(17-21-38)53(5,6)7)50-39-30-42-43(57(13)26-24-56(42,12)25-27-57)33-48(39)61-51(50)58(49)44-31-40-41(55(10,11)23-22-54(40,8)9)32-45(44)59(46)37-18-14-35(15-19-37)52(2,3)4/h14-21,28-33H,22-27H2,1-13H3
• InChIKey: IMURSBSQCHNCPX-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	14.34
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 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The IUPAC name of 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene (CID 164931331) is 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene.

What is the SMILES notation for 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The canonical SMILES for 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The InChIKey is IMURSBSQCHNCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65BN2S/c1-34-28-46-49-47(29-34)60(38-20-16-36(17-21-38)53(5,6)7)50-39-30-42-43(57(13)26-24-56(42,12)25-27-57)33-48(39)61-51(50)58(49)44-31-40-41(55(10,11)23-22-54(40,8)9)32-45(44)59(46)37-18-14-35(15-19-37)52(2,3)4/h14-21,28-33H,22-27H2,1-13H3.

What are the key properties of 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene has a molecular weight of 821.04 g/mol, XLogP of 14.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene is sourced from PubChem (CID 164931331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).