17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine

C67H66BN3O — CID 167385864

About 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine (PubChem CID 167385864) has the molecular formula C67H66BN3O and a molecular weight of 940.10 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
• PubChem CID: 167385864
• Molecular Formula: C67H66BN3O
• Molecular Weight: 940.10 g/mol
• Exact Mass: 939.53
• IUPAC Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
• SMILES: Cc1ccc2oc3c(c2c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C67H66BN3O/c1-43-27-34-60-52(37-43)62-63(72-60)68-55-41-53-54(67(10,11)36-35-66(53,8)9)42-57(55)70(49-31-28-45(29-32-49)64(2,3)4)58-39-50(69(47-23-17-13-18-24-47)48-25-19-14-20-26-48)40-59(61(58)68)71(62)56-33-30-46(65(5,6)7)38-51(56)44-21-15-12-16-22-44/h12-34,37-42H,35-36H2,1-11H3
• InChIKey: ICCZUZDQYJWXRP-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.10
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 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The IUPAC name of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine (CID 167385864) is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine.

What is the SMILES notation for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The canonical SMILES for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine is Cc1ccc2oc3c(c2c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The InChIKey is ICCZUZDQYJWXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66BN3O/c1-43-27-34-60-52(37-43)62-63(72-60)68-55-41-53-54(67(10,11)36-35-66(53,8)9)42-57(55)70(49-31-28-45(29-32-49)64(2,3)4)58-39-50(69(47-23-17-13-18-24-47)48-25-19-14-20-26-48)40-59(61(58)68)71(62)56-33-30-46(65(5,6)7)38-51(56)44-21-15-12-16-22-44/h12-34,37-42H,35-36H2,1-11H3.

What are the key properties of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine has a molecular weight of 940.10 g/mol, XLogP of 16.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-N,N-diphenyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine is sourced from PubChem (CID 167385864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).