18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene

C62H69BN2OS — CID 167371948

About 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene

18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene (PubChem CID 167371948) has the molecular formula C62H69BN2OS and a molecular weight of 901.13 g/mol. Its IUPAC name is 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene
• PubChem CID: 167371948
• Molecular Formula: C62H69BN2OS
• Molecular Weight: 901.13 g/mol
• Exact Mass: 900.52
• IUPAC Name: 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)c4oc5ccccc5c34)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C62H69BN2OS/c1-57(2,3)36-21-24-39(25-22-36)64-48-32-38(59(7,8)9)33-49-53(48)63(56-54(64)41-34-43-44(35-51(41)67-56)62(15,16)30-29-61(43,13)14)45-31-37(58(4,5)6)23-27-46(45)65(49)47-28-26-42(60(10,11)12)55-52(47)40-19-17-18-20-50(40)66-55/h17-28,31-35H,29-30H2,1-16H3
• InChIKey: FZGAUEWKOJTWPF-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.13
LogP ≤ 5	16.42
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 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene?

The IUPAC name of 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene (CID 167371948) is 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)c4oc5ccccc5c34)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene?

The InChIKey is FZGAUEWKOJTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69BN2OS/c1-57(2,3)36-21-24-39(25-22-36)64-48-32-38(59(7,8)9)33-49-53(48)63(56-54(64)41-34-43-44(35-51(41)67-56)62(15,16)30-29-61(43,13)14)45-31-37(58(4,5)6)23-27-46(45)65(49)47-28-26-42(60(10,11)12)55-52(47)40-19-17-18-20-50(40)66-55/h17-28,31-35H,29-30H2,1-16H3.

What are the key properties of 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene?

18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene has a molecular weight of 901.13 g/mol, XLogP of 16.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-21-(4-tert-butyldibenzofuran-1-yl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-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(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167371948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).