N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

C68H74BN3O — CID 167373154

About N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167373154) has the molecular formula C68H74BN3O and a molecular weight of 960.17 g/mol. Its IUPAC name is N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167373154
• Molecular Formula: C68H74BN3O
• Molecular Weight: 960.17 g/mol
• Exact Mass: 959.59
• IUPAC Name: N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C68H74BN3O/c1-63(2,3)43-25-29-47(30-26-43)70(45-21-17-15-18-22-45)49-37-57-60-58(38-49)72(46-23-19-16-20-24-46)61-50-39-51-54(68(13,14)36-33-65(51,7)8)42-59(50)73-62(61)69(60)55-40-52-53(67(11,12)35-34-66(52,9)10)41-56(55)71(57)48-31-27-44(28-32-48)64(4,5)6/h15-32,37-42H,33-36H2,1-14H3
• InChIKey: CNGKKKOVDOMVPW-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.17
LogP ≤ 5	17.28
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 N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167373154) is N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is CNGKKKOVDOMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74BN3O/c1-63(2,3)43-25-29-47(30-26-43)70(45-21-17-15-18-22-45)49-37-57-60-58(38-49)72(46-23-19-16-20-24-46)61-50-39-51-54(68(13,14)36-33-65(51,7)8)42-59(50)73-62(61)69(60)55-40-52-53(67(11,12)35-34-66(52,9)10)41-56(55)71(57)48-31-27-44(28-32-48)64(4,5)6/h15-32,37-42H,33-36H2,1-14H3.

What are the key properties of N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 960.17 g/mol, XLogP of 17.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,12-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,18-diphenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167373154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).