4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C68H54BBrN2O2 — CID 160803652

About 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 160803652) has the molecular formula C68H54BBrN2O2 and a molecular weight of 1021.91 g/mol. Its IUPAC name is 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 160803652
• Molecular Formula: C68H54BBrN2O2
• Molecular Weight: 1021.91 g/mol
• Exact Mass: 1020.35
• IUPAC Name: 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Brc1ccc2c(c1)C1c3ccccc3C2c2ccccc21.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.c1ccc(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4ccccc43)ccn2)cc1
• InChI: InChI=1S/C31H21N.C20H13Br.C17H20BNO2/c1-2-8-20(9-3-1)29-19-22(16-17-32-29)21-14-15-27-28(18-21)31-25-12-6-4-10-23(25)30(27)24-11-5-7-13-26(24)31;21-12-9-10-17-18(11-12)20-15-7-3-1-5-13(15)19(17)14-6-2-4-8-16(14)20;1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13/h1-19,30-31H;1-11,19-20H;5-12H,1-4H3
• InChIKey: SDKDVMKEHMXINY-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.91
LogP ≤ 5	15.89
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 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 160803652) is 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1ccc2c(c1)C1c3ccccc3C2c2ccccc21.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.c1ccc(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4ccccc43)ccn2)cc1.

What is the InChIKey of 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is SDKDVMKEHMXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N.C20H13Br.C17H20BNO2/c1-2-8-20(9-3-1)29-19-22(16-17-32-29)21-14-15-27-28(18-21)31-25-12-6-4-10-23(25)30(27)24-11-5-7-13-26(24)31;21-12-9-10-17-18(11-12)20-15-7-3-1-5-13(15)19(17)14-6-2-4-8-16(14)20;1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13/h1-19,30-31H;1-11,19-20H;5-12H,1-4H3.

What are the key properties of 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1021.91 g/mol, XLogP of 15.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene;4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-2-phenylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 160803652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).