4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine

C72H76BN3O — CID 164842068

About 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine

4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine (PubChem CID 164842068) has the molecular formula C72H76BN3O and a molecular weight of 1010.23 g/mol. Its IUPAC name is 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine
• PubChem CID: 164842068
• Molecular Formula: C72H76BN3O
• Molecular Weight: 1010.23 g/mol
• Exact Mass: 1009.61
• IUPAC Name: 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cc4oc5ccccc5c4cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C72H76BN3O/c1-67(2,3)46-26-31-50(32-27-46)74(51-33-28-47(29-34-51)68(4,5)6)52-41-61-65-62(42-52)76-66-56(71(13)36-20-21-37-72(71,76)14)39-49(70(10,11)12)40-58(66)73(65)57-44-64-55(53-24-18-19-25-63(53)77-64)43-60(57)75(61)59-35-30-48(69(7,8)9)38-54(59)45-22-16-15-17-23-45/h15-19,22-35,38-44H,20-21,36-37H2,1-14H3
• InChIKey: XPHUIFSXXJQQGJ-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.23
LogP ≤ 5	18.27
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 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

The IUPAC name of 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine (CID 164842068) is 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine.

What is the SMILES notation for 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

The canonical SMILES for 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cc4oc5ccccc5c4cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

The InChIKey is XPHUIFSXXJQQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3O/c1-67(2,3)46-26-31-50(32-27-46)74(51-33-28-47(29-34-51)68(4,5)6)52-41-61-65-62(42-52)76-66-56(71(13)36-20-21-37-72(71,76)14)39-49(70(10,11)12)40-58(66)73(65)57-44-64-55(53-24-18-19-25-63(53)77-64)43-60(57)75(61)59-35-30-48(69(7,8)9)38-54(59)45-22-16-15-17-23-45/h15-19,22-35,38-44H,20-21,36-37H2,1-14H3.

What are the key properties of 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine has a molecular weight of 1010.23 g/mol, XLogP of 18.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine is sourced from PubChem (CID 164842068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).