1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C68H52BBrN4O2 — CID 160887146

About 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 160887146) has the molecular formula C68H52BBrN4O2 and a molecular weight of 1047.91 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 160887146
• Molecular Formula: C68H52BBrN4O2
• Molecular Weight: 1047.91 g/mol
• Exact Mass: 1046.34
• IUPAC Name: 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: Brc1ccc(-c2ccccc2)cc1.CC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4ccccc4n32)OC1(C)C.c1ccc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5ccccc5n43)cc2)cc1
• InChI: InChI=1S/C31H20N2.C25H23BN2O2.C12H9Br/c1-2-8-21(9-3-1)22-14-16-23(17-15-22)24-18-19-29-27(20-24)25-10-4-5-11-26(25)31-32-28-12-6-7-13-30(28)33(29)31;1-24(2)25(3,4)30-26(29-24)16-13-14-21-19(15-16)17-9-5-6-10-18(17)23-27-20-11-7-8-12-22(20)28(21)23;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-20H;5-15H,1-4H3;1-9H
• InChIKey: SNUFGTRWVIKHDE-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 53.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.91
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 160887146) is 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is Brc1ccc(-c2ccccc2)cc1.CC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4ccccc4n32)OC1(C)C.c1ccc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5ccccc5n43)cc2)cc1.

What is the InChIKey of 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is SNUFGTRWVIKHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2.C25H23BN2O2.C12H9Br/c1-2-8-21(9-3-1)22-14-16-23(17-15-22)24-18-19-29-27(20-24)25-10-4-5-11-26(25)31-32-28-12-6-7-13-30(28)33(29)31;1-24(2)25(3,4)30-26(29-24)16-13-14-21-19(15-16)17-9-5-6-10-18(17)23-27-20-11-7-8-12-22(20)28(21)23;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-20H;5-15H,1-4H3;1-9H.

What are the key properties of 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 1047.91 g/mol, XLogP of 17.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 160887146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).