23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene

C65H69BN2S — CID 174128529

About 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene

23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene (PubChem CID 174128529) has the molecular formula C65H69BN2S and a molecular weight of 921.16 g/mol. Its IUPAC name is 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene
• PubChem CID: 174128529
• Molecular Formula: C65H69BN2S
• Molecular Weight: 921.16 g/mol
• Exact Mass: 920.53
• IUPAC Name: 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4sc4ccccc43)-c3c2ccc2c3-c3cc4c(cc3C2(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C65H69BN2S/c1-60(2,3)38-20-25-41(26-21-38)67-52-30-24-40(62(7,8)9)34-51(52)66-57-46(35-44-43-18-16-17-19-54(43)69-59(44)58(57)67)56-53(68(66)42-27-22-39(23-28-42)61(4,5)6)31-29-47-55(56)45-36-49-50(37-48(45)65(47,14)15)64(12,13)33-32-63(49,10)11/h16-31,34-37H,32-33H2,1-15H3
• InChIKey: HCJBNESXCZWROC-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.16
LogP ≤ 5	17.31
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-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene?

The IUPAC name of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene (CID 174128529) is 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene.

What is the SMILES notation for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene?

The canonical SMILES for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4sc4ccccc43)-c3c2ccc2c3-c3cc4c(cc3C2(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene?

The InChIKey is HCJBNESXCZWROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H69BN2S/c1-60(2,3)38-20-25-41(26-21-38)67-52-30-24-40(62(7,8)9)34-51(52)66-57-46(35-44-43-18-16-17-19-54(43)69-59(44)58(57)67)56-53(68(66)42-27-22-39(23-28-42)61(4,5)6)31-29-47-55(56)45-36-49-50(37-48(45)65(47,14)15)64(12,13)33-32-63(49,10)11/h16-31,34-37H,32-33H2,1-15H3.

What are the key properties of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene?

23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene has a molecular weight of 921.16 g/mol, XLogP of 17.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10,14,14-hexamethyl-30-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3(15),4,6(11),12,16,21(26),22,24,28,31,33,35,37-pentadecaene is sourced from PubChem (CID 174128529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).