2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene

C86H62BBrN6O2 — CID 158689459

About 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene

2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 158689459) has the molecular formula C86H62BBrN6O2 and a molecular weight of 1302.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 158689459
• Molecular Formula: C86H62BBrN6O2
• Molecular Weight: 1302.20 g/mol
• Exact Mass: 1300.42
• IUPAC Name: 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: Brc1ccc(-c2ccccn2)cc1.CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5ccccc5c4)ccc2c2nc4ccccc4n32)OC1(C)C.c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6ccccc6c5)ccc3c3nc5ccccc5n43)cc2)nc1
• InChI: InChI=1S/C40H25N3.C35H29BN2O2.C11H8BrN/c1-2-8-29-23-30(17-14-26(29)7-1)32-18-20-33-34(24-32)35-25-31(27-12-15-28(16-13-27)36-9-5-6-22-41-36)19-21-38(35)43-39-11-4-3-10-37(39)42-40(33)43;1-34(2)35(3,4)40-36(39-34)26-16-18-31-29(21-26)28-20-25(24-14-13-22-9-5-6-10-23(22)19-24)15-17-27(28)33-37-30-11-7-8-12-32(30)38(31)33;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-25H;5-21H,1-4H3;1-8H
• InChIKey: IGDTUMZNVYTLNV-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 78.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.20
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene (CID 158689459) is 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene is Brc1ccc(-c2ccccn2)cc1.CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5ccccc5c4)ccc2c2nc4ccccc4n32)OC1(C)C.c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6ccccc6c5)ccc3c3nc5ccccc5n43)cc2)nc1.

What is the InChIKey of 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is IGDTUMZNVYTLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C35H29BN2O2.C11H8BrN/c1-2-8-29-23-30(17-14-26(29)7-1)32-18-20-33-34(24-32)35-25-31(27-12-15-28(16-13-27)36-9-5-6-22-41-36)19-21-38(35)43-39-11-4-3-10-37(39)42-40(33)43;1-34(2)35(3,4)40-36(39-34)26-16-18-31-29(21-26)28-20-25(24-14-13-22-9-5-6-10-23(22)19-24)15-17-27(28)33-37-30-11-7-8-12-32(30)38(31)33;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-25H;5-21H,1-4H3;1-8H.

What are the key properties of 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene?

2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 1302.20 g/mol, XLogP of 21.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-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(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 158689459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).