methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane

C52H38B2N6 — CID 157311972

IUPACmethyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane
SMILESCB(c1cccc(-c2cnc(-c3cccc(B(C)c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)cn2)c1)c1ccc2c3ccccc3n(-c3ccccn3)c2c1
InChIInChI=1S/C52H38B2N6/c1-53(39-23-25-43-41-17-3-5-19-47(41)59(49(43)31-39)51-21-7-9-27-55-51)37-15-11-13-35(29-37)45-33-58-46(34-57-45)36-14-12-16-38(30-36)54(2)40-24-26-44-42-18-4-6-20-48(42)60(50(44)32-40)52-22-8-10-28-56-52/h3-34H,1-2H3
InChIKeyXDGJMUSFFULWKR-UHFFFAOYSA-N
MW768.54 g/mol
LogP9.27
Rot. Bonds8

About methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane

methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane (PubChem CID 157311972) has the molecular formula C52H38B2N6 and a molecular weight of 768.54 g/mol. Its IUPAC name is methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane.

Molecular Properties

Compound Namemethyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane
PubChem CID157311972
Molecular FormulaC52H38B2N6
Molecular Weight768.54 g/mol
Exact Mass768.33
IUPAC Namemethyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane
SMILESCB(c1cccc(-c2cnc(-c3cccc(B(C)c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)cn2)c1)c1ccc2c3ccccc3n(-c3ccccn3)c2c1
InChIInChI=1S/C52H38B2N6/c1-53(39-23-25-43-41-17-3-5-19-47(41)59(49(43)31-39)51-21-7-9-27-55-51)37-15-11-13-35(29-37)45-33-58-46(34-57-45)36-14-12-16-38(30-36)54(2)40-24-26-44-42-18-4-6-20-48(42)60(50(44)32-40)52-22-8-10-28-56-52/h3-34H,1-2H3
InChIKeyXDGJMUSFFULWKR-UHFFFAOYSA-N
XLogP9.27
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.54
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl-[3-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]phenyl]-pyridin-2-ylborane
CID 158652282
5-(6-phenyl-4-pyridin-2-yl-2-pyridinyl)-7-pyridin-2-ylindolo[2,3-b]carbazole
CID 156769318
9-pyridin-2-yl-N-(3-pyridin-2-ylphenyl)carbazol-2-amine
CID 134212706
5-(6-phenyl-2-pyridinyl)-11-(6-pyridin-2-yl-2-pyridinyl)indolo[3,2-b]carbazole
CID 118504611
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 166905670
9-pyridin-2-yl-2-(2-pyridin-2-ylcarbazol-9-yl)pyrido[2,3-b]indole
CID 155655282
3,7-diphenyl-5-pyridin-2-ylindolo[2,3-b]carbazole
CID 149342051
2-phenyl-9-(9-pyridin-2-ylcarbazol-2-yl)carbazole
CID 71478701
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-pyridin-2-ylindolo[2,3-b]carbazole
CID 134442866
9-pyridin-2-yl-N-(9-pyridin-2-ylcarbazol-2-yl)carbazol-2-amine
CID 137412781
9-pyridin-2-yl-2-(3-quinolin-2-ylphenoxy)carbazole
CID 161376299
2,7-dimethyl-9-pyridin-2-ylcarbazole
CID 59557260

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane?
The IUPAC name of methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane (CID 157311972) is methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane.
What is the SMILES notation for methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane?
The canonical SMILES for methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane is CB(c1cccc(-c2cnc(-c3cccc(B(C)c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)cn2)c1)c1ccc2c3ccccc3n(-c3ccccn3)c2c1.
What is the InChIKey of methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane?
The InChIKey is XDGJMUSFFULWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38B2N6/c1-53(39-23-25-43-41-17-3-5-19-47(41)59(49(43)31-39)51-21-7-9-27-55-51)37-15-11-13-35(29-37)45-33-58-46(34-57-45)36-14-12-16-38(30-36)54(2)40-24-26-44-42-18-4-6-20-48(42)60(50(44)32-40)52-22-8-10-28-56-52/h3-34H,1-2H3.
What are the key properties of methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane?
methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane has a molecular weight of 768.54 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane is sourced from PubChem (CID 157311972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).