23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene

C62H63BN2OS — CID 174128416

About 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene

23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene (PubChem CID 174128416) has the molecular formula C62H63BN2OS and a molecular weight of 895.08 g/mol. Its IUPAC name is 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene
• PubChem CID: 174128416
• Molecular Formula: C62H63BN2OS
• Molecular Weight: 895.08 g/mol
• Exact Mass: 894.48
• IUPAC Name: 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3sc5ccccc5c43)-c3c2ccc2oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C62H63BN2OS/c1-58(2,3)36-18-23-39(24-19-36)64-47-27-22-38(60(7,8)9)32-46(47)63-56-43(34-52-55(57(56)64)41-16-14-15-17-51(41)67-52)53-48(65(63)40-25-20-37(21-26-40)59(4,5)6)28-29-49-54(53)42-33-44-45(35-50(42)66-49)62(12,13)31-30-61(44,10)11/h14-29,32-35H,30-31H2,1-13H3
• InChIKey: RLIBIDYMCDIZRI-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.08
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene?

The IUPAC name of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene (CID 174128416) is 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene.

What is the SMILES notation for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene?

The canonical SMILES for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3sc5ccccc5c43)-c3c2ccc2oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene?

The InChIKey is RLIBIDYMCDIZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63BN2OS/c1-58(2,3)36-18-23-39(24-19-36)64-47-27-22-38(60(7,8)9)32-46(47)63-56-43(34-52-55(57(56)64)41-16-14-15-17-51(41)67-52)53-48(65(63)40-25-20-37(21-26-40)59(4,5)6)28-29-49-54(53)42-33-44-45(35-50(42)66-49)62(12,13)31-30-61(44,10)11/h14-29,32-35H,30-31H2,1-13H3.

What are the key properties of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene?

23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene has a molecular weight of 895.08 g/mol, XLogP of 16.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene is sourced from PubChem (CID 174128416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).