12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

C67H70BN3O — CID 167372939

About 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167372939) has the molecular formula C67H70BN3O and a molecular weight of 944.13 g/mol. Its IUPAC name is 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167372939
• Molecular Formula: C67H70BN3O
• Molecular Weight: 944.13 g/mol
• Exact Mass: 943.56
• IUPAC Name: 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)C2(C)CCC7(C)C2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C67H70BN3O/c1-62(2,3)42-23-27-46(28-24-42)70-55-39-51-50(64(7,8)31-32-65(51,9)10)38-54(55)68-59-56(70)35-48(69(44-19-15-13-16-20-44)45-21-17-14-18-22-45)36-57(59)71(47-29-25-43(26-30-47)63(4,5)6)60-49-37-52-53(40-58(49)72-61(60)68)67(12)34-33-66(52,11)41-67/h13-30,35-40H,31-34,41H2,1-12H3
• InChIKey: TYVDLLCLHNTSOG-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.13
LogP ≤ 5	16.64
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 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167372939) is 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)C2(C)CCC7(C)C2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is TYVDLLCLHNTSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70BN3O/c1-62(2,3)42-23-27-46(28-24-42)70-55-39-51-50(64(7,8)31-32-65(51,9)10)38-54(55)68-59-56(70)35-48(69(44-19-15-13-16-20-44)45-21-17-14-18-22-45)36-57(59)71(47-29-25-43(26-30-47)63(4,5)6)60-49-37-52-53(40-58(49)72-61(60)68)67(12)34-33-66(52,11)41-67/h13-30,35-40H,31-34,41H2,1-12H3.

What are the key properties of 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 944.13 g/mol, XLogP of 16.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,26-hexamethyl-N,N-diphenyl-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167372939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).