3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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]

C70H51BN4 — CID 176862606

About 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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]

3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 176862606) has the molecular formula C70H51BN4 and a molecular weight of 969.08 g/mol. Its IUPAC name is 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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: 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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: 176862606
• Molecular Formula: C70H51BN4
• Molecular Weight: 969.08 g/mol
• Exact Mass: 968.48
• IUPAC Name: 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4cc5c(cc43)N(c3ccc(C)cc3C)c3cc(C)cc4c3B5c3ccc(C)cc3N4c3cccc(C)c3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C70H51BN4/c1-42-17-16-22-50(34-42)74-64-35-44(3)27-31-59(64)71-60-39-54-52-24-13-15-26-56(52)70(58(54)40-65(60)75(63-32-28-43(2)33-46(63)5)67-37-45(4)36-66(74)68(67)71)55-25-14-12-23-51(55)53-38-49(29-30-57(53)70)69-72-61(47-18-8-6-9-19-47)41-62(73-69)48-20-10-7-11-21-48/h6-41H,1-5H3/i6D,7D,8D,9D,10D,11D,18D,19D,20D,21D
• InChIKey: CNTANTYGZRYJHT-IRUWNODZSA-N
• XLogP: 15.45
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.08
LogP ≤ 5	15.45
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 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 176862606) is 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4cc5c(cc43)N(c3ccc(C)cc3C)c3cc(C)cc4c3B5c3ccc(C)cc3N4c3cccc(C)c3)n2)c([2H])c1[2H].

What is the InChIKey of 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 CNTANTYGZRYJHT-IRUWNODZSA-N. The full InChI is InChI=1S/C70H51BN4/c1-42-17-16-22-50(34-42)74-64-35-44(3)27-31-59(64)71-60-39-54-52-24-13-15-26-56(52)70(58(54)40-65(60)75(63-32-28-43(2)33-46(63)5)67-37-45(4)36-66(74)68(67)71)55-25-14-12-23-51(55)53-38-49(29-30-57(53)70)69-72-61(47-18-8-6-9-19-47)41-62(73-69)48-20-10-7-11-21-48/h6-41H,1-5H3/i6D,7D,8D,9D,10D,11D,18D,19D,20D,21D.

What are the key properties of 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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]?

3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 969.08 g/mol, XLogP of 15.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-yl]-15-(2,4-dimethylphenyl)-18,24-dimethyl-21-(3-methylphenyl)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 176862606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).