2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one

C31H23BrO2 — CID 87693704

IUPAC2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one
SMILESC/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-c2ccc3oc4ccc(Br)cc4c(=O)c3c2)c1
InChIInChI=1S/C31H23BrO2/c1-3-8-20(4-2)23-15-24(21-9-6-5-7-10-21)17-25(16-23)22-11-13-29-27(18-22)31(33)28-19-26(32)12-14-30(28)34-29/h3-19H,1-2H3/b8-3-,20-4+
InChIKeyYVIMDVUIWZEGKF-HWVWIRTMSA-N
MW507.43 g/mol
LogP9.02
Rot. Bonds4

About 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one

2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one (PubChem CID 87693704) has the molecular formula C31H23BrO2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one.

Molecular Properties

Compound Name2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one
PubChem CID87693704
Molecular FormulaC31H23BrO2
Molecular Weight507.43 g/mol
Exact Mass506.09
IUPAC Name2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one
SMILESC/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-c2ccc3oc4ccc(Br)cc4c(=O)c3c2)c1
InChIInChI=1S/C31H23BrO2/c1-3-8-20(4-2)23-15-24(21-9-6-5-7-10-21)17-25(16-23)22-11-13-29-27(18-22)31(33)28-19-26(32)12-14-30(28)34-29/h3-19H,1-2H3/b8-3-,20-4+
InChIKeyYVIMDVUIWZEGKF-HWVWIRTMSA-N
XLogP9.02
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-8-(3-phenylphenyl)dibenzofuran
CID 90250557
2,10-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440758
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
2,10-bis(4-phenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440757
2-methyl-7-phenylxanthen-9-one
CID 123326805
2-(8-bromodibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene
CID 142293061
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]phenyl]-4-phenanthren-2-ylaniline;ethane;ethene;(3Z)-hexa-1,3,5-trien-2-ol;prop-1-ene
CID 145242742
CID 157250509
CID 157250509
9-(3,5-diphenylphenyl)-10-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-phenylphenyl]anthracene
CID 145174551
2-bromo-7-phenylthioxanthen-9-one
CID 123137766

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one?
The IUPAC name of 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one (CID 87693704) is 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one.
What is the SMILES notation for 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one?
The canonical SMILES for 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one is C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-c2ccc3oc4ccc(Br)cc4c(=O)c3c2)c1.
What is the InChIKey of 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one?
The InChIKey is YVIMDVUIWZEGKF-HWVWIRTMSA-N. The full InChI is InChI=1S/C31H23BrO2/c1-3-8-20(4-2)23-15-24(21-9-6-5-7-10-21)17-25(16-23)22-11-13-29-27(18-22)31(33)28-19-26(32)12-14-30(28)34-29/h3-19H,1-2H3/b8-3-,20-4+.
What are the key properties of 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one?
2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one has a molecular weight of 507.43 g/mol, XLogP of 9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]xanthen-9-one is sourced from PubChem (CID 87693704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).