2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile

C68H49BBrN5O2 — CID 159916563

About 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile

2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile (PubChem CID 159916563) has the molecular formula C68H49BBrN5O2 and a molecular weight of 1058.89 g/mol. Its IUPAC name is 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile
• PubChem CID: 159916563
• Molecular Formula: C68H49BBrN5O2
• Molecular Weight: 1058.89 g/mol
• Exact Mass: 1057.32
• IUPAC Name: 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile
• SMILES: Brc1ccc2c(-c3ccccc3)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c(-c3ccccc3)c2c1.CC1(C)OB(c2cc3ccc4cc(C#N)cc5c4c3c(c2)n5-c2ccccc2)OC1(C)C
• InChI: InChI=1S/C41H26BrN3.C27H23BN2O2/c42-32-22-24-34-36(26-32)38(28-15-7-2-8-16-28)33-23-21-31(25-35(33)37(34)27-13-5-1-6-14-27)41-44-39(29-17-9-3-10-18-29)43-40(45-41)30-19-11-4-12-20-30;1-26(2)27(3,4)32-28(31-26)20-14-19-11-10-18-12-17(16-29)13-22-24(18)25(19)23(15-20)30(22)21-8-6-5-7-9-21/h1-26H;5-15H,1-4H3
• InChIKey: NXVWRWDFMTWROJ-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 85.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.89
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile?

The IUPAC name of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile (CID 159916563) is 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile.

What is the SMILES notation for 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile?

The canonical SMILES for 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile is Brc1ccc2c(-c3ccccc3)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c(-c3ccccc3)c2c1.CC1(C)OB(c2cc3ccc4cc(C#N)cc5c4c3c(c2)n5-c2ccccc2)OC1(C)C.

What is the InChIKey of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile?

The InChIKey is NXVWRWDFMTWROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26BrN3.C27H23BN2O2/c42-32-22-24-34-36(26-32)38(28-15-7-2-8-16-28)33-23-21-31(25-35(33)37(34)27-13-5-1-6-14-27)41-44-39(29-17-9-3-10-18-29)43-40(45-41)30-19-11-4-12-20-30;1-26(2)27(3,4)32-28(31-26)20-14-19-11-10-18-12-17(16-29)13-22-24(18)25(19)23(15-20)30(22)21-8-6-5-7-9-21/h1-26H;5-15H,1-4H3.

What are the key properties of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile?

2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile has a molecular weight of 1058.89 g/mol, XLogP of 16.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene-3-carbonitrile is sourced from PubChem (CID 159916563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).