[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid

C35H28BN3O2 — CID 145148628

IUPAC[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
SMILESC=C/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4cc(B(O)O)ccc43)c2)n1
InChIInChI=1S/C35H28BN3O2/c1-3-5-12-24(4-2)31-23-32(25-13-7-6-8-14-25)38-35(37-31)26-15-11-16-28(21-26)39-33-18-10-9-17-29(33)30-22-27(36(40)41)19-20-34(30)39/h3-23,40-41H,2H2,1H3/b5-3-,24-12+
InChIKeyHPQDAHKASQJHMD-QOFJNMMKSA-N
MW533.44 g/mol
LogP6.73
Rot. Bonds7

About [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid

[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid (PubChem CID 145148628) has the molecular formula C35H28BN3O2 and a molecular weight of 533.44 g/mol. Its IUPAC name is [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid.

Molecular Properties

Compound Name[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
PubChem CID145148628
Molecular FormulaC35H28BN3O2
Molecular Weight533.44 g/mol
Exact Mass533.23
IUPAC Name[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
SMILESC=C/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4cc(B(O)O)ccc43)c2)n1
InChIInChI=1S/C35H28BN3O2/c1-3-5-12-24(4-2)31-23-32(25-13-7-6-8-14-25)38-35(37-31)26-15-11-16-28(21-26)39-33-18-10-9-17-29(33)30-22-27(36(40)41)19-20-34(30)39/h3-23,40-41H,2H2,1H3/b5-3-,24-12+
InChIKeyHPQDAHKASQJHMD-QOFJNMMKSA-N
XLogP6.73
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
CID 177036038
9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 144512043
3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole
CID 167401851
11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
CID 167057871
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-ethenylcarbazole
CID 59629845
[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid
CID 140873197
[9-[3-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-2-yl]boronic acid
CID 140790221
9-[3-[6-(3-carbazol-9-ylphenyl)-2-chloropyrimidin-4-yl]phenyl]carbazole;9-[3-[6-(3-carbazol-9-ylphenyl)-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;(3-phenylphenyl)boronic acid
CID 162001771
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
CID 145148607
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole
CID 121306373
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole
CID 144976611

Frequently Asked Questions

What is the IUPAC name of [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid?
The IUPAC name of [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid (CID 145148628) is [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid.
What is the SMILES notation for [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid?
The canonical SMILES for [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid is C=C/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4cc(B(O)O)ccc43)c2)n1.
What is the InChIKey of [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid?
The InChIKey is HPQDAHKASQJHMD-QOFJNMMKSA-N. The full InChI is InChI=1S/C35H28BN3O2/c1-3-5-12-24(4-2)31-23-32(25-13-7-6-8-14-25)38-35(37-31)26-15-11-16-28(21-26)39-33-18-10-9-17-29(33)30-22-27(36(40)41)19-20-34(30)39/h3-23,40-41H,2H2,1H3/b5-3-,24-12+.
What are the key properties of [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid?
[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid has a molecular weight of 533.44 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid is sourced from PubChem (CID 145148628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).