25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine

C59H61BN2O — CID 171448677

About 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine

25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine (PubChem CID 171448677) has the molecular formula C59H61BN2O and a molecular weight of 824.96 g/mol. Its IUPAC name is 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
• PubChem CID: 171448677
• Molecular Formula: C59H61BN2O
• Molecular Weight: 824.96 g/mol
• Exact Mass: 824.49
• IUPAC Name: 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
• SMILES: Cc1cc(C)cc(-c2cc3c4c(c2)Oc2ccc(C(C)(C)C)cc2B4c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c2N3)C(C)(C)c2ccccc2-4)c1
• InChI: InChI=1S/C59H61BN2O/c1-35-28-36(2)30-37(29-35)38-31-48-54-51(32-38)63-50-27-22-41(58(9,10)11)33-46(50)60(54)47-34-49(52-44-16-14-15-17-45(44)59(12,13)53(52)55(47)61-48)62(42-23-18-39(19-24-42)56(3,4)5)43-25-20-40(21-26-43)57(6,7)8/h14-34,61H,1-13H3
• InChIKey: NTZWYLYOLYUSKL-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.96
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The IUPAC name of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine (CID 171448677) is 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine.

What is the SMILES notation for 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The canonical SMILES for 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine is Cc1cc(C)cc(-c2cc3c4c(c2)Oc2ccc(C(C)(C)C)cc2B4c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c2N3)C(C)(C)c2ccccc2-4)c1.

What is the InChIKey of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The InChIKey is NTZWYLYOLYUSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61BN2O/c1-35-28-36(2)30-37(29-35)38-31-48-54-51(32-38)63-50-27-22-41(58(9,10)11)33-46(50)60(54)47-34-49(52-44-16-14-15-17-45(44)59(12,13)53(52)55(47)61-48)62(42-23-18-39(19-24-42)56(3,4)5)43-25-20-40(21-26-43)57(6,7)8/h14-34,61H,1-13H3.

What are the key properties of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine has a molecular weight of 824.96 g/mol, XLogP of 14.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-12,12-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine is sourced from PubChem (CID 171448677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).