9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane

C48H48BNO2 — CID 144990099

About 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane

9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane (PubChem CID 144990099) has the molecular formula C48H48BNO2 and a molecular weight of 681.73 g/mol. Its IUPAC name is 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane.

Molecular Properties

• Compound Name: 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane
• PubChem CID: 144990099
• Molecular Formula: C48H48BNO2
• Molecular Weight: 681.73 g/mol
• Exact Mass: 681.38
• IUPAC Name: 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane
• SMILES: CC.CC.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5c(ccc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)OC1(C)C
• InChI: InChI=1S/C44H36BNO2.2C2H6/c1-42(2)43(3,4)48-45(47-42)32-25-23-29(24-26-32)41-35-27-28-37-40(39(35)34-20-12-14-22-38(34)46-41)33-19-11-13-21-36(33)44(37,30-15-7-5-8-16-30)31-17-9-6-10-18-31;2*1-2/h5-28H,1-4H3;2*1-2H3
• InChIKey: GRFKCBUZODEAGN-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane?

The IUPAC name of 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane (CID 144990099) is 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane.

What is the SMILES notation for 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane?

The canonical SMILES for 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane is CC.CC.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5c(ccc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)OC1(C)C.

What is the InChIKey of 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane?

The InChIKey is GRFKCBUZODEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36BNO2.2C2H6/c1-42(2)43(3,4)48-45(47-42)32-25-23-29(24-26-32)41-35-27-28-37-40(39(35)34-20-12-14-22-38(34)46-41)33-19-11-13-21-36(33)44(37,30-15-7-5-8-16-30)31-17-9-6-10-18-31;2*1-2/h5-28H,1-4H3;2*1-2H3.

What are the key properties of 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane?

9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane has a molecular weight of 681.73 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane is sourced from PubChem (CID 144990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).