25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene

C73H56BN3O2 — CID 177058736

About 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene

25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene (PubChem CID 177058736) has the molecular formula C73H56BN3O2 and a molecular weight of 1018.08 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177058736
• Molecular Formula: C73H56BN3O2
• Molecular Weight: 1018.08 g/mol
• Exact Mass: 1017.45
• IUPAC Name: 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene
• SMILES: C=C/C(c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5c(C)cc(-c6cccc7c6oc6ccccc67)cc5C)c5cc(C)cc2c53)c2ccccc2n4-c2ccccc2)cc1)=c1/oc2ccccc2c1=C
• InChI: InChI=1S/C73H56BN3O2/c1-9-52(71-46(5)53-22-14-17-28-67(53)78-71)47-30-33-51(34-31-47)76-64-42-63-58(55-23-13-16-27-61(55)75(63)50-20-11-10-12-21-50)41-60(64)74-59-40-49(73(6,7)8)32-35-62(59)77(66-37-43(2)36-65(76)69(66)74)70-44(3)38-48(39-45(70)4)54-25-19-26-57-56-24-15-18-29-68(56)79-72(54)57/h9-42H,1,5H2,2-4,6-8H3/b71-52-
• InChIKey: IBLKVYBOSNYBSJ-ZRVVCTCQSA-N
• XLogP: 16.20
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.08
LogP ≤ 5	16.20
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 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene (CID 177058736) is 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene is C=C/C(c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5c(C)cc(-c6cccc7c6oc6ccccc67)cc5C)c5cc(C)cc2c53)c2ccccc2n4-c2ccccc2)cc1)=c1/oc2ccccc2c1=C.

What is the InChIKey of 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene?

The InChIKey is IBLKVYBOSNYBSJ-ZRVVCTCQSA-N. The full InChI is InChI=1S/C73H56BN3O2/c1-9-52(71-46(5)53-22-14-17-28-67(53)78-71)47-30-33-51(34-31-47)76-64-42-63-58(55-23-13-16-27-61(55)75(63)50-20-11-10-12-21-50)41-60(64)74-59-40-49(73(6,7)8)32-35-62(59)77(66-37-43(2)36-65(76)69(66)74)70-44(3)38-48(39-45(70)4)54-25-19-26-57-56-24-15-18-29-68(56)79-72(54)57/h9-42H,1,5H2,2-4,6-8H3/b71-52-.

What are the key properties of 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene?

25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene has a molecular weight of 1018.08 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-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(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177058736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).