25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

C53H61BN2O — CID 167372072

About 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 167372072) has the molecular formula C53H61BN2O and a molecular weight of 757.93 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167372072
• Molecular Formula: C53H61BN2O
• Molecular Weight: 757.93 g/mol
• Exact Mass: 757.52
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• SMILES: [2H]c1cc(C(C)(C)C)cc([2H])c1N1c2cc(C)cc3c2B(c2cc(C(C)(C)C)cc([2H])c21)c1oc2cc4c(cc2c1N3c1c([2H])cc(C(C)(C)C)cc1[2H])C(C)(C)CCC4(C)C
• InChI: InChI=1S/C53H61BN2O/c1-32-27-43-46-44(28-32)56(37-22-17-34(18-23-37)50(5,6)7)47-38-30-39-40(53(13,14)26-25-52(39,11)12)31-45(38)57-48(47)54(46)41-29-35(51(8,9)10)19-24-42(41)55(43)36-20-15-33(16-21-36)49(2,3)4/h15-24,27-31H,25-26H2,1-14H3/i20D,21D,22D,23D,24D
• InChIKey: KIENMRHEKCWUNT-BPHIWDSRSA-N
• XLogP: 13.07
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.93
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
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-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (CID 167372072) is 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is [2H]c1cc(C(C)(C)C)cc([2H])c1N1c2cc(C)cc3c2B(c2cc(C(C)(C)C)cc([2H])c21)c1oc2cc4c(cc2c1N3c1c([2H])cc(C(C)(C)C)cc1[2H])C(C)(C)CCC4(C)C.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The InChIKey is KIENMRHEKCWUNT-BPHIWDSRSA-N. The full InChI is InChI=1S/C53H61BN2O/c1-32-27-43-46-44(28-32)56(37-22-17-34(18-23-37)50(5,6)7)47-38-30-39-40(53(13,14)26-25-52(39,11)12)31-45(38)57-48(47)54(46)41-29-35(51(8,9)10)19-24-42(41)55(43)36-20-15-33(16-21-36)49(2,3)4/h15-24,27-31H,25-26H2,1-14H3/i20D,21D,22D,23D,24D.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene has a molecular weight of 757.93 g/mol, XLogP of 13.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).