19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine

C72H72BN3O2 — CID 171049655

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine (PubChem CID 171049655) has the molecular formula C72H72BN3O2 and a molecular weight of 1022.20 g/mol. Its IUPAC name is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine.

Molecular Properties

• Compound Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine
• PubChem CID: 171049655
• Molecular Formula: C72H72BN3O2
• Molecular Weight: 1022.20 g/mol
• Exact Mass: 1021.57
• IUPAC Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4
• InChI: InChI=1S/C72H72BN3O2/c1-46-36-64-68-65(37-46)76(69-47(2)38-55(39-48(69)3)72(10,11)12)63-45-67-66(77-34-19-35-78-67)44-61(63)73(68)60-33-32-58(74(56-20-15-13-16-21-56)57-22-17-14-18-23-57)43-62(60)75(64)59-41-51(49-24-28-53(29-25-49)70(4,5)6)40-52(42-59)50-26-30-54(31-27-50)71(7,8)9/h13-18,20-33,36-45H,19,34-35H2,1-12H3
• InChIKey: IMWYYOBLXOLZDW-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.20
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

The IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine (CID 171049655) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine.

What is the SMILES notation for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

The canonical SMILES for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4.

What is the InChIKey of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

The InChIKey is IMWYYOBLXOLZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72BN3O2/c1-46-36-64-68-65(37-46)76(69-47(2)38-55(39-48(69)3)72(10,11)12)63-45-67-66(77-34-19-35-78-67)44-61(63)73(68)60-33-32-58(74(56-20-15-13-16-21-56)57-22-17-14-18-23-57)43-62(60)75(64)59-41-51(49-24-28-53(29-25-49)70(4,5)6)40-52(42-59)50-26-30-54(31-27-50)71(7,8)9/h13-18,20-33,36-45H,19,34-35H2,1-12H3.

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine has a molecular weight of 1022.20 g/mol, XLogP of 17.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine is sourced from PubChem (CID 171049655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).