18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C74H58BN3O2 — CID 177058528

About 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058528) has the molecular formula C74H58BN3O2 and a molecular weight of 1032.11 g/mol. Its IUPAC name is 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058528
• Molecular Formula: C74H58BN3O2
• Molecular Weight: 1032.11 g/mol
• Exact Mass: 1031.46
• IUPAC Name: 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: C=C/C(c1ccc(N2c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cc(C(C)(C)C)cc2c53)c2ccccc2n4-c2ccccc2)cc1)=c1/oc2ccccc2c1=C
• InChI: InChI=1S/C74H58BN3O2/c1-9-53(71-45(2)54-22-14-17-28-68(54)79-71)46-30-35-52(36-31-46)78-65-44-63-59(56-23-13-16-27-62(56)76(63)50-20-11-10-12-21-50)43-61(65)75-60-39-34-48(73(3,4)5)40-64(60)77(66-41-49(74(6,7)8)42-67(78)70(66)75)51-37-32-47(33-38-51)55-25-19-26-58-57-24-15-18-29-69(57)80-72(55)58/h9-44H,1-2H2,3-8H3/b71-53-
• InChIKey: TZCYHAGHAFLPTE-HPQZNQEYSA-N
• XLogP: 16.57
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.11
LogP ≤ 5	16.57
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 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058528) is 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is C=C/C(c1ccc(N2c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cc(C(C)(C)C)cc2c53)c2ccccc2n4-c2ccccc2)cc1)=c1/oc2ccccc2c1=C.

What is the InChIKey of 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is TZCYHAGHAFLPTE-HPQZNQEYSA-N. The full InChI is InChI=1S/C74H58BN3O2/c1-9-53(71-45(2)54-22-14-17-28-68(54)79-71)46-30-35-52(36-31-46)78-65-44-63-59(56-23-13-16-27-62(56)76(63)50-20-11-10-12-21-50)43-61(65)75-60-39-34-48(73(3,4)5)40-64(60)77(66-41-49(74(6,7)8)42-67(78)70(66)75)51-37-32-47(33-38-51)55-25-19-26-58-57-24-15-18-29-69(57)80-72(55)58/h9-44H,1-2H2,3-8H3/b71-53-.

What are the key properties of 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1032.11 g/mol, XLogP of 16.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-ditert-butyl-21-(4-dibenzofuran-4-ylphenyl)-15-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).