[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid

C25H22BNO2 — CID 177036038

IUPAC[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
SMILESC=C/C(=C\C=C/C)c1ccc2c(c1)c1cc(B(O)O)ccc1n2-c1ccccc1
InChIInChI=1S/C25H22BNO2/c1-3-5-9-18(4-2)19-12-14-24-22(16-19)23-17-20(26(28)29)13-15-25(23)27(24)21-10-7-6-8-11-21/h3-17,28-29H,2H2,1H3/b5-3-,18-9+
InChIKeyZVBPFIFVXFHBFL-HYKPSHSXSA-N
MW379.27 g/mol
LogP4.61
Rot. Bonds5

About [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid

[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid (PubChem CID 177036038) has the molecular formula C25H22BNO2 and a molecular weight of 379.27 g/mol. Its IUPAC name is [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid.

Molecular Properties

Compound Name[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
PubChem CID177036038
Molecular FormulaC25H22BNO2
Molecular Weight379.27 g/mol
Exact Mass379.17
IUPAC Name[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
SMILESC=C/C(=C\C=C/C)c1ccc2c(c1)c1cc(B(O)O)ccc1n2-c1ccccc1
InChIInChI=1S/C25H22BNO2/c1-3-5-9-18(4-2)19-12-14-24-22(16-19)23-17-20(26(28)29)13-15-25(23)27(24)21-10-7-6-8-11-21/h3-17,28-29H,2H2,1H3/b5-3-,18-9+
InChIKeyZVBPFIFVXFHBFL-HYKPSHSXSA-N
XLogP4.61
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
CID 145148628
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
3-[(3E,5E,8Z,10Z)-6-methyl-7-methylidenedodeca-1,3,5,8,10-pentaen-4-yl]-9-phenylcarbazole
CID 144943286
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
CID 145148607
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-[4-[3-(4-methylphenyl)-5-[4-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole;2-methyl-1-(2-methylphenyl)-4-phenylbenzene
CID 143723538
(6,9-diphenylcarbazol-2-yl)boronic acid
CID 86770794
3-penta-2,4-dien-2-yl-6,9-diphenylcarbazole
CID 123470872
(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-2-yl)boronic acid
CID 67701948
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270
3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole
CID 156510474
(5-cyano-9-phenylcarbazol-3-yl)boronic acid
CID 178064371
ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid
CID 144825864

Frequently Asked Questions

What is the IUPAC name of [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid?
The IUPAC name of [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid (CID 177036038) is [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid.
What is the SMILES notation for [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid?
The canonical SMILES for [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid is C=C/C(=C\C=C/C)c1ccc2c(c1)c1cc(B(O)O)ccc1n2-c1ccccc1.
What is the InChIKey of [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid?
The InChIKey is ZVBPFIFVXFHBFL-HYKPSHSXSA-N. The full InChI is InChI=1S/C25H22BNO2/c1-3-5-9-18(4-2)19-12-14-24-22(16-19)23-17-20(26(28)29)13-15-25(23)27(24)21-10-7-6-8-11-21/h3-17,28-29H,2H2,1H3/b5-3-,18-9+.
What are the key properties of [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid?
[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid has a molecular weight of 379.27 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid is sourced from PubChem (CID 177036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).