2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]

C73H56BN3 — CID 176862658

About 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]

2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene] (PubChem CID 176862658) has the molecular formula C73H56BN3 and a molecular weight of 986.08 g/mol. Its IUPAC name is 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene].

Molecular Properties

• Compound Name: 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]
• PubChem CID: 176862658
• Molecular Formula: C73H56BN3
• Molecular Weight: 986.08 g/mol
• Exact Mass: 985.46
• IUPAC Name: 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)C)ccc1N2c1ccc(C(C)C)cc1)-c1ccccc1C41c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C73H56BN3/c1-45(2)48-29-33-55(34-30-48)76-68-36-32-51(46(3)4)40-64(68)74-65-43-59-57-26-16-18-28-61(57)73(63(59)44-69(65)77(54-23-13-8-14-24-54)71-38-47(5)37-70(76)72(71)74)60-27-17-15-25-56(60)58-35-31-52(39-62(58)73)67-42-53(49-19-9-6-10-20-49)41-66(75-67)50-21-11-7-12-22-50/h6-46H,1-5H3
• InChIKey: FVBVQGHCJDUFPX-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.08
LogP ≤ 5	17.06
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 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]?

The IUPAC name of 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene] (CID 176862658) is 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene].

What is the SMILES notation for 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]?

The canonical SMILES for 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene] is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)C)ccc1N2c1ccc(C(C)C)cc1)-c1ccccc1C41c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc21.

What is the InChIKey of 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]?

The InChIKey is FVBVQGHCJDUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H56BN3/c1-45(2)48-29-33-55(34-30-48)76-68-36-32-51(46(3)4)40-64(68)74-65-43-59-57-26-16-18-28-61(57)73(63(59)44-69(65)77(54-23-13-8-14-24-54)71-38-47(5)37-70(76)72(71)74)60-27-17-15-25-56(60)58-35-31-52(39-62(58)73)67-42-53(49-19-9-6-10-20-49)41-66(75-67)50-21-11-7-12-22-50/h6-46H,1-5H3.

What are the key properties of 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene]?

2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene] has a molecular weight of 986.08 g/mol, XLogP of 17.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-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-11,9'-fluorene] is sourced from PubChem (CID 176862658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).