9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid

C105H78BBrN6O2 — CID 157435013

About 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid

9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid (PubChem CID 157435013) has the molecular formula C105H78BBrN6O2 and a molecular weight of 1546.53 g/mol. Its IUPAC name is 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid.

Molecular Properties

• Compound Name: 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid
• PubChem CID: 157435013
• Molecular Formula: C105H78BBrN6O2
• Molecular Weight: 1546.53 g/mol
• Exact Mass: 1544.55
• IUPAC Name: 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid
• SMILES: Brc1cncc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)c1.C.C.C.C1=Cc2ccc3c(-c4cncc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7ccccc76)c5)c4)ccc4c3c2C(=CC4)C1.OB(O)c1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C51H33N3.C35H22BrN3.C16H11BO2.3CH4/c1-5-16-46-41(12-1)42-13-2-6-17-47(42)53(46)38-27-35(28-39(29-38)54-48-18-7-3-14-43(48)44-15-4-8-19-49(44)54)36-26-37(31-52-30-36)40-24-22-34-21-20-32-10-9-11-33-23-25-45(40)51(34)50(32)33;36-25-17-24(21-37-22-25)23-18-26(38-32-13-5-1-9-28(32)29-10-2-6-14-33(29)38)20-27(19-23)39-34-15-7-3-11-30(34)31-12-4-8-16-35(31)39;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;;/h1-9,11-20,22-31H,10,21H2;1-22H;1-9,18-19H;3*1H4
• InChIKey: BQZMQZSLIFJJNL-UHFFFAOYSA-N
• XLogP: 27.00
• TPSA: 85.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1546.53
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	2
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 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid?

The IUPAC name of 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid (CID 157435013) is 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid.

What is the SMILES notation for 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid?

The canonical SMILES for 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid is Brc1cncc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)c1.C.C.C.C1=Cc2ccc3c(-c4cncc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7ccccc76)c5)c4)ccc4c3c2C(=CC4)C1.OB(O)c1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid?

The InChIKey is BQZMQZSLIFJJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3.C35H22BrN3.C16H11BO2.3CH4/c1-5-16-46-41(12-1)42-13-2-6-17-47(42)53(46)38-27-35(28-39(29-38)54-48-18-7-3-14-43(48)44-15-4-8-19-49(44)54)36-26-37(31-52-30-36)40-24-22-34-21-20-32-10-9-11-33-23-25-45(40)51(34)50(32)33;36-25-17-24(21-37-22-25)23-18-26(38-32-13-5-1-9-28(32)29-10-2-6-14-33(29)38)20-27(19-23)39-34-15-7-3-11-30(34)31-12-4-8-16-35(31)39;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;;/h1-9,11-20,22-31H,10,21H2;1-22H;1-9,18-19H;3*1H4.

What are the key properties of 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid?

9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid has a molecular weight of 1546.53 g/mol, XLogP of 27.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(5-bromo-3-pyridinyl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-[5-(4,6-dihydropyren-1-yl)-3-pyridinyl]phenyl]carbazole;methane;pyren-1-ylboronic acid is sourced from PubChem (CID 157435013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).