[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid

C44H29BN4O2 — CID 145381468

IUPAC[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4ccccc4n3)ccc1n2-c1ccccc1
InChIInChI=1S/C44H29BN4O2/c50-45(51)31-21-24-41-37(27-31)36-26-30(19-22-40(36)48(41)32-13-5-2-6-14-32)29-20-23-42-35(25-29)33-15-8-10-18-39(33)49(42)44-46-38-17-9-7-16-34(38)43(47-44)28-11-3-1-4-12-28/h1-27,50-51H
InChIKeyCTBVPHWKDWBURH-UHFFFAOYSA-N
MW656.55 g/mol
LogP8.84
Rot. Bonds5

About [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid

[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid (PubChem CID 145381468) has the molecular formula C44H29BN4O2 and a molecular weight of 656.55 g/mol. Its IUPAC name is [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid.

Molecular Properties

Compound Name[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid
PubChem CID145381468
Molecular FormulaC44H29BN4O2
Molecular Weight656.55 g/mol
Exact Mass656.24
IUPAC Name[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4ccccc4n3)ccc1n2-c1ccccc1
InChIInChI=1S/C44H29BN4O2/c50-45(51)31-21-24-41-37(27-31)36-26-30(19-22-40(36)48(41)32-13-5-2-6-14-32)29-20-23-42-35(25-29)33-15-8-10-18-39(33)49(42)44-46-38-17-9-7-16-34(38)43(47-44)28-11-3-1-4-12-28/h1-27,50-51H
InChIKeyCTBVPHWKDWBURH-UHFFFAOYSA-N
XLogP8.84
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.55
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90050965
4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]phenol
CID 136980186
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[4-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 146176762
3-(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole
CID 118133212
3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-[4-(3-phenylphenyl)quinazolin-2-yl]carbazole
CID 118067227
2-[9-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 162263267
7-phenyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indolo[2,3-b]carbazole
CID 126580211
5-[3-(9-phenylcarbazol-3-yl)phenyl]-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 134353255
7-[4-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]quinazolin-2-yl]benzo[c]carbazole
CID 71109055
1,1,2,2,3,3-hexamethyl-9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]cyclopenta[b]carbazole
CID 145257445
7-(4-phenylphenyl)-10-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]benzo[c]carbazole;7-(4-phenylphenyl)-10-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 165103211
[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]boronic acid
CID 70661114

Frequently Asked Questions

What is the IUPAC name of [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid?
The IUPAC name of [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid (CID 145381468) is [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid.
What is the SMILES notation for [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid?
The canonical SMILES for [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid is OB(O)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4ccccc4n3)ccc1n2-c1ccccc1.
What is the InChIKey of [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid?
The InChIKey is CTBVPHWKDWBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29BN4O2/c50-45(51)31-21-24-41-37(27-31)36-26-30(19-22-40(36)48(41)32-13-5-2-6-14-32)29-20-23-42-35(25-29)33-15-8-10-18-39(33)49(42)44-46-38-17-9-7-16-34(38)43(47-44)28-11-3-1-4-12-28/h1-27,50-51H.
What are the key properties of [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid?
[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid has a molecular weight of 656.55 g/mol, XLogP of 8.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid is sourced from PubChem (CID 145381468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).